lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: MZCDRAVLFTZKGK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.97, ALogP 6.47, HBA 6, HBD 1, PSA 94.32, QED 0.27
Compound (SMILES): C/C(=C\Cc1c(O)c2ccccc2oc1=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: LDZGWYOPLLERMP-LYBHJNIJSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.67, ALogP 8.43, HBA 3, HBD 1, PSA 50.44, QED 0.24
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1
InChIKey: UVWVLVQOGNGGEO-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.7, ALogP 6.01, HBA 6, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): COc1ccc(-n2nc3c(N)nc(-c4ccccc4)cn3c2=O)cc1
InChIKey: WFRPWJSZLZFLKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): N[C@H](C(=O)O)c1ccc(F)cc1
InChIKey: JKFYKCYQEWQPTM-ZETCQYMHSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-L-serine uptake in rat hippocampal astrocytes after 5 mins by beta counting analysis
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 169.15, ALogP 0.91, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: LQCJZQHFMZDJRH-QIJAIAPFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2099.56
Compound (SMILES): Clc1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1Cl
InChIKey: PPMFWBQCZADACZ-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 12014 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.28, ALogP 6.35, HBA 2, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCCC1)Cc1ccc(Br)cc1
InChIKey: DECYMCRETQQYFY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.3, ALogP 3.89, HBA 3, HBD 2, PSA 54.37, QED 0.75
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cn([C@H]2C[C@@H](CO)N(Cc3ccccc3)C2)nn1
InChIKey: CTWOFTWQZAJGOE-FWEDTRJPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged HDAC11 (unknown origin) expressed in baculovirus infected Sf9 cells using Ac-Arg-Gly-Lys(Ac)-AMC as substrate pretreated for 3 hrs followed by substrate addition after 30 mins by fluorometric method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.5, ALogP 2.32, HBA 7, HBD 3, PSA 109.3, QED 0.4
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3cnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: YWIDMRZQZDODER-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.47, ALogP 3.27, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc(O)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: RKQJTCISPJMDPA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 465.47, ALogP 5.33, HBA 8, HBD 2, PSA 106.71, QED 0.34
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: YBYKLULOUNBMJL-WZTQULPASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 480.69, ALogP 6.37, HBA 4, HBD 4, PSA 80.92, QED 0.34
Compound (SMILES): O=C(CCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: RWIIOYBVKNFELH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 1.5, HBA 6, HBD 3, PSA 108.72, QED 0.36
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccccc1Cl
InChIKey: HILCGIQKNIGRSF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.75, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIKey: LGBGHWVKSZPRCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.47, ALogP 3.55, HBA 8, HBD 1, PSA 103.57, QED 0.47
Compound (SMILES): C=Cc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: WSVKVPXJUJFLJC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.4, ALogP 4.33, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)CC)CC1
InChIKey: XHKOVCFXLUKWSJ-FQEVSTJZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 494.61, ALogP 1.25, HBA 6, HBD 2, PSA 125.12, QED 0.33
Compound (SMILES): CC1CCC(NC2CCc3c([nH]c4ccccc34)C2)C1.Cl
InChIKey: BAXYEFIHPLRMFW-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 268.4, ALogP 3.8, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(OC)cc4)c3c(=O)n12
InChIKey: PBNLXMUVJBVBKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.65, ALogP 3.66, HBA 12, HBD 1, PSA 160.77, QED 0.27
Compound (SMILES): O=C(O)c1csc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)n1
InChIKey: BTVUMSOQNQIMHY-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.55, ALogP 4.77, HBA 6, HBD 2, PSA 87.98, QED 0.38
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(F)cc2)CC4)cn1
InChIKey: OTDHPYIOOXCZJI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 446.49, ALogP 2.31, HBA 9, HBD 1, PSA 97.7, QED 0.51
Compound (SMILES): Nc1nc(O[C@H](c2ccc(-c3ccc4cnccc4c3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: SGNMDCXVCPMBHE-JYFHCDHNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 578.6, ALogP 4.99, HBA 8, HBD 3, PSA 126.49, QED 0.29
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2ccccc21
InChIKey: UPZROLYOVJIAFN-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.39, ALogP 1.81, HBA 6, HBD 1, PSA 97.56, QED 0.74
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccc(Br)c1
InChIKey: RKDCCECDTARGNW-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.18, ALogP 1.19, HBA 2, HBD 3, PSA 59.35, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1O
InChIKey: UXTQURJUGIBMQY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 357.34, ALogP 4.21, HBA 5, HBD 2, PSA 81.32, QED 0.69
Compound (SMILES): NS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: LTTAFJLOSSWWDG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.53, ALogP 2.17, HBA 6, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): O=P(O)(O)[C@H](O)c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1
InChIKey: IGHZTZPXVIDPBE-FQEVSTJZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 475.67, ALogP 6.21, HBA 2, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@@H]6C[C@](C)(O)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]3(C)CC[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIKey: LSFMDCUYMNKQPX-FWUCHLFISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 827.02, ALogP 2.26, HBA 14, HBD 8, PSA 242.13, QED 0.16
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCC1CCCCC1)CC3
InChIKey: NAGZUZYEAXNPDZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 458.63, ALogP 5.08, HBA 6, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SC1CCCCC1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NUUQFCIKPJLUMH-MJPVMZQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 1181.42
Compound (SMILES): Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1
InChIKey: VOZFGFKTXNHCLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human Galphai2-coupled GPR84 expressed in human Flp-In-T-REx-293 cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1OC
InChIKey: QATOIRKJMPYTPU-UDWIEESQSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 356.38, ALogP 2.63, HBA 6, HBD 1, PSA 78.38, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: KOMXYYABYRRJBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 379.44, ALogP 3.97, HBA 4, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Br)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: BNPJHZGRWCJNDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.22, ALogP 6, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): NS(=O)(=O)Oc1ccccc1-c1ccc(C(=O)c2c(F)ccc(O)c2F)s1
InChIKey: KQHDOCJPMHAEJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 411.41, ALogP 3.21, HBA 6, HBD 2, PSA 106.69, QED 0.63
Compound (SMILES): CCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: SYHGEUNFJIGTRX-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in Sprague-Dawley rat synaptosomes assessed as reduction in [3H]dopamine uptake by liquid scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 275.35, ALogP 2.86, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Cc1[nH]nc2c1[C@](c1cc(F)cc(N3CCC(CC(=O)O)CC3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: LNTOYLXMWSSXMA-DEOSSOPVSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.52, ALogP 3.58, HBA 6, HBD 3, PSA 128.26, QED 0.63
Compound (SMILES): Nc1cccc(C(Cc2cccnc2-c2cccc(C(F)(F)F)c2)c2cccnc2)n1
InChIKey: BZBHRKOESFOMRG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 420.44, ALogP 5.51, HBA 4, HBD 1, PSA 64.69, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]4[C@@H](C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CRIMXKIIQNQAOR-LFSRMIAXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 460.66, ALogP 5.73, HBA 5, HBD 0, PSA 69.67, QED 0.5
Compound (SMILES): C[C@H](CN1CCOCC1)n1/c(=N\C(N)=O)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIKey: YPCLDHGBEKZGEB-RUDKWAFVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 527.6, ALogP 4.46, HBA 5, HBD 2, PSA 97.87, QED 0.41
Compound (SMILES): O=C1CCc2ccc(Nc3nc(NCC(F)(F)F)c4occc4n3)cc2N1
InChIKey: WSFYPKMMFQPXHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.33, ALogP 3.83, HBA 6, HBD 3, PSA 92.08, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2nc(-c3ccccc3)oc12
InChIKey: NFCSPURXUYWIRX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.79, ALogP 4.4, HBA 5, HBD 1, PSA 81.15, QED 0.58
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cccc2sc(N3CC=CCC3)nc12
InChIKey: ITBHEDIUYBDMQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.44, ALogP 3.31, HBA 6, HBD 1, PSA 71.25, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LJQBTMVNFWIQQC-RYUDHWBXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 298.26, ALogP 2.45, HBA 3, HBD 1, PSA 64.33, QED 0.91
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-c3cnn(C)c3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2
InChIKey: SSAASNYKYMVCHA-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.51, ALogP 3.09, HBA 5, HBD 1, PSA 67.59, QED 0.71
Compound (SMILES): CC(CCCNCc1ccc(-c2csc3ccc(F)cc23)cc1)Nc1ccnc2ccccc12
InChIKey: FRHBAHIWIYHFFQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.63, ALogP 7.63, HBA 4, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): O=CN1N=C(c2ccccc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: RQDIYZSUZGJGKC-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PA14 assessed as reduction in AQ level at 0.2 uM by LCMS/MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.91, ALogP 5.94, HBA 4, HBD 1, PSA 57.59, QED 0.4
Compound (SMILES): C=CCN1c2c(n(C)c(=O)n(C)c2=O)NC1N/N=C/c1ccc(O)cc1O
InChIKey: RBVXLFKDGKPLKA-GIJQJNRQSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.39, ALogP -0.18, HBA 10, HBD 4, PSA 124.12, QED 0.33
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: PRHPYOCEQODHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.06, ALogP 5.74, HBA 3, HBD 2, PSA 65.2, QED 0.32
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC1=O
InChIKey: ALQAKCUZNUZVJU-ABPFYNCLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 870.11, ALogP 4.73, HBA 7, HBD 4, PSA 169.91, QED 0.15
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: UXRCGZMJGFMGKH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.42, ALogP 5.34, HBA 4, HBD 0, PSA 42.01, QED 0.46
Compound (SMILES): N#Cc1c(Cl)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccccc1
InChIKey: ULWQEEMXDUXRJR-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 381.84, ALogP 4.66, HBA 5, HBD 1, PSA 86.87, QED 0.39
Compound (SMILES): Cc1c(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)ccc[n+]1[O-]
InChIKey: NFUKLMJHYQPDNT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 359.43, ALogP 2.8, HBA 6, HBD 1, PSA 92.15, QED 0.57
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CN(C)C4)cc3OC)nc2N1C(C)C
InChIKey: LZDAATYWWSHULX-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.59, ALogP 3.15, HBA 10, HBD 2, PSA 124.23, QED 0.48
Compound (SMILES): O=C(c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12)N1CCN(C2CC2)CC1
InChIKey: ROLBPAVPBRBKRN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 443.5, ALogP 3.49, HBA 5, HBD 2, PSA 89.78, QED 0.5
Compound (SMILES): CN(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIKey: OTECHJIJAUHLNR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.37, ALogP 7.66, HBA 4, HBD 0, PSA 21.06, QED 0.26
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-c3cocn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)CC2
InChIKey: XJHCWAUEXHTPCD-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.49, ALogP 3.39, HBA 5, HBD 1, PSA 75.8, QED 0.7
Compound (SMILES): C[C@@H](Nc1nc(N)nc2[nH]c3ccc(O)cc3c12)c1ccccc1
InChIKey: HTPHMDHIXYRVRA-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.37, ALogP 3.57, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: NOXZRICBBGJKAI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.37, ALogP 4.33, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): Cc1ccc(CCCN[C@H](C)CO)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: VKEJEPXFDMHETM-NCJOGADSSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 65560 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.59, ALogP 3.84, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): Cc1cc(C)cc(COc2ccc(N(CCN)C(=O)c3ccc(Cl)cc3Cl)cc2)c1.Cl
InChIKey: WLQAKLJBTQNTHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.37, ALogP 5.79, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC1=CC(=O)c2ccccc2C1=O)B(O)O
InChIKey: BQSQDWRAKLOTAU-HKUYNNGSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: IC50 = 44.25 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.28
Compound (SMILES): C/C(=C\CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
InChIKey: IPOCPVGCROEFJO-NTEUORMPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 408.43, ALogP 3.64, HBA 8, HBD 1, PSA 108.36, QED 0.25
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CCN(C)C)c3)c(=O)n12
InChIKey: NIJFKIZOLGBDPD-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.61, ALogP 3.86, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCCCCC1
InChIKey: APXUGFXMOBSKDN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.5, ALogP 3.39, HBA 5, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): C[C@H]1COCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: QHIWHWOUYJFEGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 1.87, HBA 7, HBD 0, PSA 78.87, QED 0.72
Compound (SMILES): N#CCN1CCC[C@H](n2c(=O)cnc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)C1
InChIKey: NMRGJHAFEIMQCW-NRFANRHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.51, ALogP 4.32, HBA 7, HBD 0, PSA 87.7, QED 0.3
Compound (SMILES): Cl.NC(=O)c1cccc([C@H]2CCN[C@@H]2C(=O)O)c1
InChIKey: HKWXNBGXTMYXGT-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-SYM2081 from recombinant homomeric rat GluK1 (Q)1b receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 234.25, ALogP 0.32, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1OC1CCOCC1
InChIKey: LOWXUZGNQAPILA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.32, ALogP 5.21, HBA 5, HBD 0, PSA 48.65, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3cccc(Cl)c3)c12
InChIKey: VGFWVGLLMOIVFV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(O)c([N+](=O)[O-])c2)nc(-c2ccccc2)n1
InChIKey: DPMCPGABBOYWTR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 322.32, ALogP 3.81, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(Br)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: LVQMWDVXXFAPHJ-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.83, ALogP 5.89, HBA 5, HBD 2, PSA 87.72, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCOCC2)c1O
InChIKey: AQZCCPGMSZKZGD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.86, ALogP 2.53, HBA 5, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C
InChIKey: YELPXAASZKFOBT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.31, ALogP 3.91, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(CC5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CIEPFNWWFNULHV-QFIPXVFZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.63, ALogP 4.06, HBA 8, HBD 1, PSA 106.42, QED 0.35
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)[nH]1
InChIKey: XOGIWVYJWYLFOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.37, ALogP 3.68, HBA 3, HBD 3, PSA 77.59, QED 0.52
Compound (SMILES): CC(C)C[C@H]1C[C@@H](CF)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccccn1
InChIKey: LRYGKVIOLZKBAM-WCJKSRRJSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.45, ALogP 3.78, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccccn1
InChIKey: FQUSMUUUVVIEQL-VVBPWWLESA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.46, ALogP 3.83, HBA 3, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(N)=O)cn1
InChIKey: SAMVZXRRXPSQOE-NSCUHMNNSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 0.98, HBA 4, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]ccc12
InChIKey: FHFAIUKDIZWJPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WNYDECDZDPMHTD-UEJDMFTASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1016.17
Compound (SMILES): CC(=O)NCCc1cn(C)c2c(C)c(C)ccc12
InChIKey: PCWULMBOBVYXJA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 244.34, ALogP 2.47, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GADGQEKPNKSGMT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.86, ALogP 5.41, HBA 5, HBD 2, PSA 105.21, QED 0.49
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)[nH]c12
InChIKey: WKBSJXTYLRNRCT-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.41, ALogP 3.24, HBA 3, HBD 4, PSA 82.94, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1
InChIKey: WIRNIVVIEUHIFY-NXVVXOECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4450.2 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.94, ALogP 2.11, HBA 6, HBD 3, PSA 130.72, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cnccc2NS(=O)(=O)C(F)(F)F)c2ccccc12
InChIKey: JLYGIFBRTUYCKB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.35, ALogP 4.03, HBA 4, HBD 1, PSA 82.85, QED 0.75
Compound (SMILES): O=c1cc(CSc2nnc(-c3ccccc3)n2NCc2ccccc2O)occ1O
InChIKey: JOMYKDIFPVUAKM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.47, ALogP 3.35, HBA 9, HBD 3, PSA 113.41, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC(O)C1
InChIKey: XDZPXUKTXRNMGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 661.8, ALogP 6.38, HBA 7, HBD 4, PSA 132.77, QED 0.16
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CTAHFWMDGZQGAJ-QNGWXLTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 663.82, ALogP 7.47, HBA 5, HBD 1, PSA 88.07, QED 0.08
Compound (SMILES): CC(C)(O)CC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1
InChIKey: DSRWYJONNXXVTL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 439.53, ALogP 4.24, HBA 3, HBD 2, PSA 72.88, QED 0.75
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCCCC1)c1nnnn1-c1ccc(OCc2ccccc2)cc1
InChIKey: IJZAJTKYRRYYAX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 571.08, ALogP 6.48, HBA 7, HBD 3, PSA 117.95, QED 0.17
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cccc(C)n3)C2)c1
InChIKey: QGSSRIJQJVBZOB-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.64, ALogP 4.93, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QNQIFAFZTATCRF-YGKPQGOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 685.99, ALogP 9.75, HBA 5, HBD 2, PSA 88.76, QED 0.16
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: FNLHOPZUOLWLFS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 5.1, HBA 4, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNCCO2)cc1F
InChIKey: GZWLOGSZDRMFEX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.89, ALogP 2.14, HBA 7, HBD 3, PSA 92.35, QED 0.68
Compound (SMILES): Cl.NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: OXGYEHGLGIVXGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 449.77, ALogP 5.83, HBA 3, HBD 1, PSA 55.56, QED 0.49
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccc(F)cc4)c(F)cc3F)cc1CC2
InChIKey: VYYNPDULDLOGGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 529.52, ALogP 5.79, HBA 4, HBD 3, PSA 87.3, QED 0.31