ABCDEFGHIJKLMNOPQRSTUVWXYZ
1
CHEMBL ID
ROCS_TanimotoCombo
target__name
target__chemblid
target__confidence
reference
name__in__reference
organismbioactivity__type
operator
valueunits
assay__chemblid
assay__type
assay__description
2
CHEMBL867511.409Carbonic anhydrase IICHEMBL2059
J. Med. Chem., (1999) 42:14:2641
4AHomo sapiensKi='250nMCHEMBL657148B
Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
3
CHEMBL867511.409Carbonic anhydrase IVCHEMBL2818
J. Med. Chem., (1999) 42:14:2641
4ABos taurusKi='305nMCHEMBL657025B
Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
4
CHEMBL2205773
1.365
PI3-kinase p110-gamma subunit
CHEMBL32678
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
10Homo sapiensIC50='19.95nM
CHEMBL2215893
B
Inhibition of PI3Kgamma by kinobeads assay
5
CHEMBL2069711
1.218
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
7
Bioorg. Med. Chem. Lett., (2012) 22:18:5919
4aHomo sapiensIC50='4500nM
CHEMBL2072226
B
Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
6
CHEMBL2069711
1.218
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
7
Bioorg. Med. Chem. Lett., (2012) 22:18:5919
4aHomo sapiensIC50='551nM
CHEMBL2072225
B
Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
7
CHEMBL1423690
1.166
M18 aspartyl aminopeptidase
CHEMBL1293263
9UnspecifiedSID3716671
Plasmodium falciparum 3D7
IC50='4284nM
CHEMBL1614006
B
PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
8
CHEMBL1836386
1.426LIM domain kinase 1CHEMBL38368
Bioorg. Med. Chem. Lett., (2011) 21:19:5992
39Homo sapiensIC50='3200nM
CHEMBL1839797
B
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
9
CHEMBL1259281.388
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL2479
J. Med. Chem., (1998) 41:20:3793
30
Human immunodeficiency virus 1
IC50='230nMCHEMBL799144B
Inhibition of HIV-1 reverse transcriptase (P236L)
10
CHEMBL1071671.369Dihydrofolate reductaseCHEMBL29029
J. Med. Chem., (1993) 36:21:3103
table 2
Lactobacillus casei
IC50='2000nMCHEMBL884365B
Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
11
CHEMBL1095649
1.358Phosphodiesterase 4
CHEMBL2093863
5
Bioorg. Med. Chem., (2010) 18:10:3506
10eHomo sapiensIC50='385nM
CHEMBL1106451
B
Inhibition of PDE4 in human U937 cells after 30 mins by electrochemiluminescence based immunoassay
12
CHEMBL5102491.356
Fructose-1,6-bisphosphatase
CHEMBL39759
J. Med. Chem., (2009) 52:9:2880
4.9Homo sapiensIC50='1800nMCHEMBL981259B
Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
13
CHEMBL3701444
1.354
Tyrosine-protein kinase SYK
CHEMBL25999Unspecified164Homo sapiensIC50='38nM
CHEMBL3705362
B
BindingDB_Patents: Mobility-Shift kinase assay. Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
14
CHEMBL5713851.336Carbonic anhydrase IXCHEMBL35949
Bioorg. Med. Chem., (2009) 17:20:7093
2aHomo sapiensKi='6.1nM
CHEMBL1046494
B
Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
15
CHEMBL5713851.336Carbonic anhydrase XIICHEMBL32429
Bioorg. Med. Chem., (2009) 17:20:7093
2aHomo sapiensKi='7.3nM
CHEMBL1046495
B
Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
16
CHEMBL5713851.336
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL57679
Bioorg. Med. Chem. Lett., (2009) 19:17:4929
5a
Mycobacterium tuberculosis
Ki='9230nM
CHEMBL1048176
B
Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
17
CHEMBL5713851.336
Uncharacterized protein Rv1284/MT1322
CHEMBL56319
Bioorg. Med. Chem. Lett., (2009) 19:17:4929
5a
Mycobacterium tuberculosis
Ki='8970nM
CHEMBL1048175
B
Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
18
CHEMBL3608876
1.324Carbonic anhydrase ICHEMBL2619Unspecified9eHomo sapiensKi='289nM
CHEMBL3610377
B
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
19
CHEMBL1339149
1.32
Mannose-6-phosphate isomerase
CHEMBL27589UnspecifiedSID24834029Homo sapiensIC50='5250.1nM
CHEMBL1614255
B
PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
20
CHEMBL1339149
1.32
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL61139UnspecifiedSID56373499Homo sapiensIC50='495nM
CHEMBL1738189
B
PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
21
CHEMBL3403322
1.317
Intestinal alkaline phosphatase
CHEMBL56959
Bioorg. Med. Chem., (2015) 23:10:2435
2dBos taurusIC50='9750nM
CHEMBL3404592
B
Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
22
CHEMBL2414439
1.31Carbonic anhydrase VIICHEMBL23269
Bioorg. Med. Chem., (2013) 21:17:5168
4Homo sapiensKi='3.5nM
CHEMBL2415806
B
Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
23
CHEMBL2011909
1.31
Serine/threonine-protein kinase TBK1
CHEMBL54088
Bioorg. Med. Chem. Lett., (2012) 22:5:2063
2gHomo sapiensIC50='9550nM
CHEMBL2013355
B
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
24
CHEMBL3110226
1.308CDK2/Cyclin A
CHEMBL3038469
7
J. Med. Chem., (2014) 57:1:56
44Homo sapiensIC50='8700nM
CHEMBL3111100
B
Inhibition of CDK2/Cyclin A (unknown origin)
25
CHEMBL2059908
1.307
PI3-kinase p110-alpha subunit
CHEMBL40059
Bioorg. Med. Chem. Lett., (2012) 22:14:4546
3, CZC19463Homo sapiensIC50='10000nM
CHEMBL2062043
B
Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
26
CHEMBL2059908
1.307
PI3-kinase p110-beta subunit
CHEMBL31459
Bioorg. Med. Chem. Lett., (2012) 22:14:4546
3, CZC19463Homo sapiensIC50='2511.89nM
CHEMBL2062044
B
Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
27
CHEMBL2059908
1.307
PI3-kinase p110-delta subunit
CHEMBL31309
Bioorg. Med. Chem. Lett., (2012) 22:16:5257
33Homo sapiensIC50='6309.57nM
CHEMBL2065219
B
Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
28
CHEMBL3681011
1.303
Serine/threonine-protein kinase ILK-1
CHEMBL52479UnspecifiedTable 1, cpd 27Homo sapiensIC50='1900nM
CHEMBL3734121
B
Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
29
CHEMBL3612649
1.301
Serine/threonine-protein kinase TNNI3K
CHEMBL52609
J. Med. Chem., (2015) 58:18:7431
9Homo sapiensIC50='8000nM
CHEMBL3615799
B
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
30
CHEMBL2011842
1.292
Heat shock protein HSP 90-beta
CHEMBL43039
Bioorg. Med. Chem. Lett., (2012) 22:7:2550
2Homo sapiensIC50='9974nM
CHEMBL2016162
B
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
31
CHEMBL1478592
1.289
Branched-chain-amino-acid aminotransferase, mitochondrial
CHEMBL3616354
9
J. Med. Chem., (2016) 59:6:2452
18Homo sapiensIC50='7943.28nM
CHEMBL3795165
B
Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
32
CHEMBL3836031.285
Tyrosine-protein kinase TIE-2
CHEMBL41288
J. Mol. Graph. Model., (2007) 26:1:236
73Homo sapiensIC50='1479.11nM
CHEMBL1243605
BInhibition of Tie2
33
CHEMBL3217691.282Adenosine A1 receptorCHEMBL2268
J. Med. Chem., (2004) 47:12:3019
43Homo sapiensKi='2200nMCHEMBL643493B
Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
34
CHEMBL3217691.282Adenosine A2a receptorCHEMBL2518
J. Med. Chem., (2004) 47:12:3019
43Homo sapiensKi='3400nMCHEMBL642332B
Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
35
CHEMBL1083064
1.273AcetylcholinesteraseCHEMBL2208
Eur. J. Med. Chem., (2010) 45:3:1167
22Homo sapiensIC50='350nM
CHEMBL1119333
B
Inhibition of AChE
36
CHEMBL3600699
1.272PI4-kinase alpha subunitCHEMBL36679
Bioorg. Med. Chem. Lett., (2015) 25:16:3189
18Homo sapiensIC50='398.11nM
CHEMBL3603389
B
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
37
CHEMBL3600699
1.272PI4-kinase beta subunitCHEMBL32689
Bioorg. Med. Chem. Lett., (2015) 25:16:3189
18Homo sapiensIC50='3981.07nM
CHEMBL3603390
B
Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
38
CHEMBL4071131.266
Glycogen synthase kinase-3 alpha
CHEMBL28508
Bioorg. Med. Chem. Lett., (2003) 13:18:3059
16Homo sapiensIC50='481nMCHEMBL686309B
Inhibitory concentration against glycogen synthase kinase-3 alpha
39
CHEMBL4071131.266
Glycogen synthase kinase-3 beta
CHEMBL2628
J. Med. Chem., (2008) 51:7:2062
137Homo sapiensIC50='481nMCHEMBL930273B
Inhibition of recombinant GSK3-beta
40
CHEMBL3612661
1.266
Serine/threonine-protein kinase B-raf
CHEMBL51459
J. Med. Chem., (2015) 58:18:7431
21Homo sapiensIC50='63nM
CHEMBL3615800
B
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
41
CHEMBL2087526
1.265MAP kinase p38 deltaCHEMBL29398
Bioorg. Med. Chem. Lett., (2012) 22:10:3431
31Homo sapiensIC50='3.1nM
CHEMBL2092446
B
Inhibition of p38alpha
42
CHEMBL3415054
1.26Adenosine A3 receptorCHEMBL2569Unspecified33Homo sapiensKi='110nM
CHEMBL3418856
B
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
43
CHEMBL573331.258Thymidylate synthaseCHEMBL19529
J. Med. Chem., (1991) 34:7:1925
3Homo sapiensKi='2200nMCHEMBL817302B
Inhibition of human Thymidylate synthase (Ki)
44
CHEMBL5691931.256Histone deacetylase 6CHEMBL18658
J. Med. Chem., (2009) 52:21:6782
6hHomo sapiensIC50='70nM
CHEMBL1042267
B
Inhibition of HDAC6
45
CHEMBL3633891.255
Vascular endothelial growth factor receptor 2
CHEMBL2799
Bioorg. Med. Chem. Lett., (2005) 15:9:2203
7bHomo sapiensIC50='180nMCHEMBL829593B
Inhibitory concentration against human vascular endothelial growth factor receptor 2
46
CHEMBL5261011.25MAP kinase p38 alphaCHEMBL2608
Bioorg. Med. Chem. Lett., (2008) 18:19:5285
16aHomo sapiensKi='1100nMCHEMBL997720B
Displacement of fluorescent ATP competitive ligand from p38alpha
47
CHEMBL3360731
1.248Monoamine oxidase BCHEMBL20399
Bioorg. Med. Chem. Lett., (2015) 25:3:642
2Homo sapiensIC50='6nM
CHEMBL3377807
B
Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
48
CHEMBL2070915
1.248Phosphodiesterase 8BCHEMBL44089
Bioorg. Med. Chem. Lett., (2012) 22:17:5721
SI,63Homo sapiensIC50='551nM
CHEMBL2073616
B
Inhibition of PDE8B expressed in Sf9 insect cells
49
CHEMBL3668079
1.248
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
9Unspecified64Homo sapiensIC50<100nM
CHEMBL3705669
B
BindingDB_Patents: Inhibition Assay. A fusion protein comprising glutathione S transferase (GST) and human IRE-1alpha (GST-IRE-1alpha) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1alpha activity in vitro. Five ul of a reaction mixture comprising IX reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three ul of a 128 ng/ml IRE-1alpha preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound.After spinning the plates at 1200 rpm for 30 seconds, 3 ul of an IRE-1alpha human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2.
50
CHEMBL1836722
1.247
Mitogen-activated protein kinase kinase kinase 8
CHEMBL48998
Bioorg. Med. Chem. Lett., (2011) 21:19:5952
15Homo sapiensIC50='7100nM
CHEMBL1838148
B
Inhibition of TPL2
51
CHEMBL5781681.246Pteridine reductase 1CHEMBL61949
J. Med. Chem., (2010) 53:1:221
12
Leishmania major
Ki='4200nM
CHEMBL1037349
B
Inhibition of Leishmania major recombinant PTR1
52
CHEMBL3680043
1.244
Hepatocyte growth factor receptor
CHEMBL37179Unspecified57Homo sapiensIC50='37nM
CHEMBL3705632
B
BindingDB_Patents: Tyrosine Kinase Activity Assay. Tyrosine kinase activity assay (NADH Read-Out)using human c-Met protein (Invitrogen, Carlsbad, Calif., USA). The amount of phosphorylated substrate is evaluated by measurement of the decrease of NADH fluorescence.
53
CHEMBL592631.24
GABA-A receptor; anion channel
CHEMBL1907607
5
Bioorg. Med. Chem. Lett., (1997) 7:15:2003
25
Rattus norvegicus
Ki='8nMCHEMBL652454B
Displacement of [3H]flunitrazepine binding from GABA-A central benzodiazepine receptor of rat cerebral cortical membrane
54
CHEMBL1834444
1.238Acyl-CoA desaturase 1CHEMBL54249
Bioorg. Med. Chem. Lett., (2011) 21:19:5692
2e
Rattus norvegicus
IC50='56nM
CHEMBL1839319
B
Inhibition of rat SCD1 in rat liver microsome
55
CHEMBL1872191.236Estrogen receptor alphaCHEMBL2069
J. Med. Chem., (2004) 47:21:5021
56Homo sapiensIC50='24nMCHEMBL829540B
Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
56
CHEMBL1872191.236Estrogen receptor betaCHEMBL2429
J. Med. Chem., (2004) 47:21:5021
56Homo sapiensIC50='20nMCHEMBL829091B
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
57
CHEMBL1330033
1.236
Heat shock protein HSP 90-alpha
CHEMBL38809UnspecifiedSID14721757Homo sapiensIC50='9385nM
CHEMBL1614478
B
PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
58
CHEMBL1899771.234
Tyrosine kinase non-receptor protein 2
CHEMBL45998
Bioorg. Med. Chem. Lett., (2012) 22:19:6212
1Homo sapiensKi='1000nM
CHEMBL2090700
B
Inhibition of ACK1
59
CHEMBL2205766
1.233
Adaptor-associated kinase
CHEMBL38308
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
14, CZC24758Homo sapiensIC50='5888.44nM
CHEMBL2216361
B
Inhibition of AAK1
60
CHEMBL2205766
1.233Casein kinase I alphaCHEMBL27938
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
14, CZC24758Homo sapiensIC50='9120.11nM
CHEMBL2211482
B
Inhibition of CSNK1A1
61
CHEMBL2205766
1.233Casein kinase I gamma 1CHEMBL24268
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
14, CZC24758Homo sapiensIC50='9549.93nM
CHEMBL2211485
B
Inhibition of CSNK1G1
62
CHEMBL2205766
1.233
Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
8
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
14, CZC24758Homo sapiensIC50='1071.52nM
CHEMBL2211988
B
Inhibition of PIP4K2C
63
CHEMBL2205766
1.233
Serine/threonine-protein kinase PAK 4
CHEMBL44828
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
14, CZC24758Homo sapiensIC50='9332.54nM
CHEMBL2211976
B
Inhibition of PAK4
64
CHEMBL2205766
1.233
Tyrosine-protein kinase JAK1
CHEMBL28358
Bioorg. Med. Chem. Lett., (2012) 22:14:4613
14, CZC24758Homo sapiensIC50='4365.16nM
CHEMBL2211513
B
Inhibition of JAK1
65
CHEMBL3401364
1.232
Fibroblast growth factor receptor 1
CHEMBL36509
Bioorg. Med. Chem. Lett., (2015) 25:7:1556
C6Homo sapiensIC50='4840nM
CHEMBL3404248
B
Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
66
CHEMBL3401364
1.232
Fibroblast growth factor receptor 2
CHEMBL41429
Bioorg. Med. Chem. Lett., (2015) 25:7:1556
C6Homo sapiensIC50='9130nM
CHEMBL3404249
B
Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
67
CHEMBL2338071.231
Metabotropic glutamate receptor 5
CHEMBL25649
Bioorg. Med. Chem. Lett., (2007) 17:16:4415
37
Rattus norvegicus
IC50='1090nMCHEMBL898093B
Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
68
CHEMBL4625791.213
MAP kinase-activated protein kinase 2
CHEMBL22089
Bioorg. Med. Chem. Lett., (2008) 18:23:6142
3Homo sapiensIC50='1230nMCHEMBL955774B
Inhibition of human MK2
69
CHEMBL1369741.213
Neuropeptide Y receptor type 5
CHEMBL45618
J. Med. Chem., (2000) 43:22:4288
89eHomo sapiensIC50<0.1nMCHEMBL857689B
Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100