lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC(C)(C)CN)CCCCCOc1ccccc1CN3
InChIKey: HLSGDZZAUXGGFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.62, ALogP 4.21, HBA 8, HBD 2, PSA 93.6, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2cccc(NC(=O)c3ccc4c(n3)CCN(CCO)C4)c2Cl)c1F
InChIKey: NLPHLURHJTUWOD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 58.82 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.9, ALogP 4.02, HBA 5, HBD 2, PSA 89.25, QED 0.61
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: ZHADOAJSBSXFFK-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 755.65, ALogP 4.95, HBA 12, HBD 5, PSA 179.87, QED 0.06
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1OC1CCNCC1
InChIKey: RPDJLOLIEXXEJU-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.49, ALogP 5.62, HBA 5, HBD 2, PSA 55.41, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(C(F)(F)F)cc2CN3)CCNCC1
InChIKey: VGXCPIIJYFQWRP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.63, ALogP 5.61, HBA 8, HBD 3, PSA 88.4, QED 0.38
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: YDYNYFRLVJMSDI-UHSQPCAPSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): CCS(=O)(=O)n1ccc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc21
InChIKey: YXHFWCWUIZMGMT-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 425.51, ALogP 3, HBA 7, HBD 1, PSA 93.11, QED 0.54
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(C#N)cc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: PUKGKZKXDAYXGE-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 436.5, ALogP 2.48, HBA 8, HBD 1, PSA 116.9, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)ccc1F)NC2(C)C
InChIKey: OSGWRGZYIKPDHK-AXAPSJFSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNC1
InChIKey: TYZYGROMFZZJSB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC1CCN
InChIKey: PTWAMJRFMLXZPR-IDCGIGBZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.21
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIKey: SCEXYAFUDMYBSF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.66, ALogP 4.62, HBA 8, HBD 2, PSA 79.61, QED 0.57
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3sccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: VWAMTLHMVVLQPN-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.54, ALogP 3.35, HBA 8, HBD 0, PSA 77.32, QED 0.5
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccc5cn[nH]c5c4)nc3)nc(-c3cccnc3)nc21
InChIKey: FAMOCTIZRURNTO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.51, ALogP 4.46, HBA 8, HBD 2, PSA 110.09, QED 0.39
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCN(C)C(=O)C3)cc12)c1cccc(C(F)F)c1F
InChIKey: ISDZPRLWPGBJIB-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 429.45, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(N(CCO)CCO)nc21
InChIKey: QLOKXKBEVATRMM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.47, ALogP 1.3, HBA 11, HBD 3, PSA 138.25, QED 0.34
Compound (SMILES): CCOC(=O)CCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: GZAZZEWGLOEZOT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.96, ALogP 5.43, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: CVHGLSHXHMFDJX-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 152.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 735.21, ALogP 5.6, HBA 11, HBD 4, PSA 159.64, QED 0.09
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCCNC1)CCCCCOc1ccccc1CN3
InChIKey: UEBSTEGTOAOQHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1Cl
InChIKey: MKFFNEABSLQYPM-MRXNPFEDSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity at rat P2X2/3 receptor
Measurement: IC50 = 547.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 501.03, ALogP 3.73, HBA 7, HBD 1, PSA 90.9, QED 0.62
Compound (SMILES): O=C(NC1CCNCC1)c1c[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: SYKKXAMILDNUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.26, ALogP 3.06, HBA 3, HBD 4, PSA 86.02, QED 0.66
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC(C)(C)CN)CCCCCOc1ccccc1CN3
InChIKey: HLSGDZZAUXGGFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.62, ALogP 4.21, HBA 8, HBD 2, PSA 93.6, QED 0.61
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
InChIKey: UXNLZQSYGMSGCJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 = 152.66 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: ZHADOAJSBSXFFK-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 353.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 755.65, ALogP 4.95, HBA 12, HBD 5, PSA 179.87, QED 0.06
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)ccc1F)NC2(C)C
InChIKey: OSGWRGZYIKPDHK-AXAPSJFSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIKey: SCEXYAFUDMYBSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.66, ALogP 4.62, HBA 8, HBD 2, PSA 79.61, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) / GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 38050 nM (pChEMBL 4.420000076293945)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCWAZJITFUFTAR-QVAPSGOISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Agonist activity at rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 0.463 nM (pChEMBL 9.329999923706055)
Descriptors: MW 3943.36
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: NSKNUBYLLYGFAI-VAWYXSNFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 346.48, ALogP 2.58, HBA 4, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full-length N-terminal GST-tagged human CDK5 (1 to 292 residues) /p25 (99 to 307 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 39750 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: OVOYFFMFJBJCRU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal his-tagged human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.5, ALogP 3.28, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): ON=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: MAJHBOYILMHFIY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 211.22, ALogP 2.52, HBA 3, HBD 2, PSA 61.27, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /His-tagged Cyclin T1 (1 to 726 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 9828 nM (pChEMBL 5.010000228881836)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/CyclinB1 preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 20650 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): Cc1cc2nc(N[C@H]3CCCNC3)nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c2s1
InChIKey: JCLKCMQLQWRZNM-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.53, ALogP 4.56, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CP(C)(=O)c1cc(C#N)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: QZEJLQLMWCDHDF-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 450.51, ALogP 4.12, HBA 7, HBD 3, PSA 106.49, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(C(F)(F)F)cc2CN3)CCNCC1
InChIKey: VGXCPIIJYFQWRP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.63, ALogP 5.61, HBA 8, HBD 3, PSA 88.4, QED 0.38
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNC1
InChIKey: TYZYGROMFZZJSB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIKey: SCEXYAFUDMYBSF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.66, ALogP 4.62, HBA 8, HBD 2, PSA 79.61, QED 0.57
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)CCC3OC2CCOCC2)cc1
InChIKey: HMSFOPIEFUNQCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.64, ALogP 5.28, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@H](C)c3ccc(F)cc3)cc2)cc1
InChIKey: KPMTUCCYXWPTAN-HXUWFJFHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inverse agonist activity at human GAL4-fused FXR LBD transfected in 293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.65, ALogP 7.45, HBA 5, HBD 1, PSA 81.06, QED 0.19
Compound (SMILES): NC(=O)c1cnc2c(ccn2CC(=O)NC2CNC2)c1
InChIKey: HIQQRAGCMNPWEQ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.3, ALogP -0.78, HBA 5, HBD 3, PSA 102.04, QED 0.68
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: PCPOIPOIDJLKPQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.53, ALogP 4.54, HBA 7, HBD 1, PSA 87.5, QED 0.58
Compound (SMILES): CO[C@@H]1O[C@H](Cn2cc(COc3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RVLSAAUARJRWRX-IBEHDNSVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.44, ALogP -2.04, HBA 11, HBD 4, PSA 179.25, QED 0.38
Compound (SMILES): C[C@H](C(=O)N[C@H]1COc2ccccc2[C@@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: DKLUNKKXISSMIY-IWEFOYFVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.44, ALogP 2.59, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3)n2)cc1
InChIKey: HAQVOKDWPSCSLP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5F)CC4)c3)n2)cn1
InChIKey: DSACCWNHUDYWJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CCc1c(-c2ccc(C(=O)NC3CC3)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: HUPJOOTYKTWNIN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 373.46, ALogP 4.16, HBA 4, HBD 3, PSA 88.24, QED 0.63
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)CCOC)cc1OC
InChIKey: FPKKRILNXYFZBK-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 445.61, ALogP 3.01, HBA 8, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): CCN1C(=O)N2CCCN=C2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: HZRURAFBVYEQST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.42, ALogP 2.42, HBA 4, HBD 1, PSA 77.9, QED 0.91
Compound (SMILES): O=C(c1cnccc1SC1(C(=O)O)CCC1)N1CCOc2ccccc21
InChIKey: UUYZSTYVEFEBTJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 370.43, ALogP 3.22, HBA 5, HBD 1, PSA 79.73, QED 0.89
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(C(N)=O)C3CC3)c2C#N)cc1
InChIKey: HYSPHLALGJESRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.54, ALogP 4.91, HBA 6, HBD 2, PSA 113.92, QED 0.38
Compound (SMILES): COc1ccc2nc(C(=O)OCc3cccc(F)c3)sc2c1
InChIKey: SQDMBEBSWFHFCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 317.34, ALogP 3.8, HBA 5, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(Cl)cc3F)cc12
InChIKey: GKAYDLLMECPHNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 490.97, ALogP 4.87, HBA 7, HBD 2, PSA 77.38, QED 0.37
Compound (SMILES): COc1ccc2oc(-n3cncn3)cc(=O)c2c1
InChIKey: ZZFNVUDOVPFZFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 243.22, ALogP 1.38, HBA 6, HBD 0, PSA 70.15, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cnn3ccc(N(C)Cc4cccc(F)c4)nc23)CC1
InChIKey: BBJLSNHFJGYVEM-IYARVYRRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 411.48, ALogP 3.19, HBA 6, HBD 1, PSA 71.76, QED 0.67
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O
InChIKey: QLZMBCVLWOJASJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT1 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 40150 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(NC(=S)NCc5ccccc5)cc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: WPFQGYZXJAHAAW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1184.52
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cccc(F)c4)cc23)c1)N1CCOCC1
InChIKey: IXYFNQSNOGJFPH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 431.47, ALogP 3.9, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(C)cc1
InChIKey: JFEBNUREVIQKQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.56, ALogP 4.71, HBA 3, HBD 3, PSA 91.06, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)CC2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PZDYCVXJBYWTGR-CCWVTOFWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 915.15, ALogP 5.63, HBA 6, HBD 4, PSA 157.02, QED 0.13
Compound (SMILES): NC1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: HARGUJBLMORLDW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.39, ALogP 4.76, HBA 7, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): Oc1cc(Cc2cc(O)c(Br)c(Br)c2Br)c(Br)c(Br)c1O
InChIKey: FVBZMGMQZDLNPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 610.72, ALogP 6.21, HBA 3, HBD 3, PSA 60.69, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CCC(C)C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: CODIXLGYYWMJFS-XSRYCBBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU243 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 316.49, ALogP 5.93, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccc(NS(C)(=O)=O)cc1-c1ccc2[nH]c(=O)c(C)nc2c1
InChIKey: ILYKMWCXIHYVPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 485.95, ALogP 4.72, HBA 6, HBD 2, PSA 110.38, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: XRTYGCKYPFSQNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 338.41, ALogP 3.19, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCCCCC2)n1
InChIKey: MEEPMNRUTBVDGQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.54, ALogP 3.44, HBA 5, HBD 0, PSA 52.57, QED 0.8
Compound (SMILES): CCc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: AYNOFJPXPRZEFF-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549.5, ALogP 3.11, HBA 9, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): C[C@]12CCCC(=O)C1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OAOOSQMVGGCQGG-XDQNADNFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3597.49 nM (pChEMBL 5.440000057220459)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: YJGGIMYNVZOKRK-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.47, ALogP 4.65, HBA 5, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(C)CC(C2CCOCC2)O3)cc1
InChIKey: RCLSFNQUGYSHEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.66, ALogP 5.78, HBA 4, HBD 0, PSA 55.84, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2ccc3[nH]c(=O)c(C)nc3c2)c1
InChIKey: SCWAFDGYHNYXCI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.4, ALogP 4.93, HBA 4, HBD 2, PSA 84.08, QED 0.49
Compound (SMILES): O=C1Cc2cccc(c2)OCCCOCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: FLXATCJPTOAFLA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 616.74, ALogP 4.82, HBA 10, HBD 2, PSA 137.45, QED 0.28
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: QDXZEENUKMJAQV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 591.49, ALogP 5.76, HBA 6, HBD 0, PSA 104.97, QED 0.28
Compound (SMILES): N#C[C@@H]1C[C@H](c2ccc3c(c2Br)OCO3)CN1C(=O)[C@@H](N)CF
InChIKey: QOZSYXDXQFOQBC-QXEWZRGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.21, ALogP 1.68, HBA 5, HBD 1, PSA 88.58, QED 0.86
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1
InChIKey: ITHYFWFKBVRNSO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 505.42, ALogP 5.7, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)cc1NC(=O)COC(=O)c1ccc(O)cc1O
InChIKey: JMHUVAJYJQUAFW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.38, ALogP 3.33, HBA 5, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1nc2ccccc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIKey: CHLYZCZSSMPQEM-CMDGGOBGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 416.53, ALogP 4.09, HBA 7, HBD 1, PSA 76.06, QED 0.67
Compound (SMILES): Nc1cc(Cl)c2cccnc2c1O
InChIKey: MAHRZBYJYLDQAY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using 5-FAM-TDVPNGFHVS (QXL520)-NH2 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured for 50 mins by microplate reader assay
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 194.62, ALogP 2.18, HBA 3, HBD 2, PSA 59.14, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(-c5ccc(Cl)cc5)cc(=O)c4c3)nn2)cc1
InChIKey: KHGUGROSOFRCAF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 498.97, ALogP 5.63, HBA 6, HBD 1, PSA 90.02, QED 0.31
Compound (SMILES): CC(C)Oc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: WMQZROFIRWJGMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.52, ALogP 3.03, HBA 8, HBD 1, PSA 142.07, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@H](C)COCCCP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: XGHNQAABBDWBQV-WRVRXEDSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 739.01, ALogP 7.43, HBA 9, HBD 4, PSA 174.48, QED 0.03
Compound (SMILES): CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](Oc5cccc(OC)c5)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: CDUOWTOOBOEPQY-RNWIMVQKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 564.65, ALogP 5.78, HBA 7, HBD 1, PSA 80.7, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc2c1cnn2C
InChIKey: YZNGHFMKNFCAGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 403.51, ALogP 3.9, HBA 6, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccco1
InChIKey: QZJDTYZIHCOMMO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 278.17
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCOCC1
InChIKey: MOMYWNZOSHEDCN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 361.85, ALogP 3.21, HBA 5, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: QYNRNMIXOUFJAP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 465.93, ALogP 2.69, HBA 10, HBD 1, PSA 110.41, QED 0.43
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(OC)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: LLWJWUFOPMEICQ-MPNKUKEUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1029.2