lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3297.68
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIKey: SPZLSWDAZSYJAK-VQIMIIECSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: MSLKFGAGSNPVBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat cortex Acetylcholinesterase
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 439.56, ALogP 2.85, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CCCC1
InChIKey: YOOTUXWVZPEHKO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 220.28, ALogP 0.63, HBA 4, HBD 1, PSA 68.49, QED 0.76
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CCCCCCC1
InChIKey: CNFCYYUQPTYMCR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 262.36, ALogP 1.8, HBA 4, HBD 1, PSA 68.49, QED 0.84
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: WRKKDKVSSULHSU-VMJLQIJZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 735.93, ALogP 2.55, HBA 9, HBD 5, PSA 208.24, QED 0.11
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIKey: KJWMQESDDWGHHO-RLULGDDQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 266.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: DEJKWCWVWGRHDH-GDLZYMKVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 574.74, ALogP 7.74, HBA 4, HBD 3, PSA 108.75, QED 0.09
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: WDOSFOOESMCPNR-DEAWDCQTSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 658.86, ALogP 8.92, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: WDOSFOOESMCPNR-XJFUVJCPSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 658.86, ALogP 8.92, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(CO)CCC[C@@]21C
InChIKey: ATXOJGDLDDNANZ-QMVNZYARSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.52, ALogP 5.66, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(CO)CCC[C@@]21C
InChIKey: ATXOJGDLDDNANZ-GECPZMRISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.52, ALogP 5.66, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)CC(O)P(=O)(O)O
InChIKey: IDMZMUPFKUHHDG-IGTSUVQFSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 615.79, ALogP 8.22, HBA 4, HBD 4, PSA 116.09, QED 0.05
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(CCO)CCC[C@@]21C
InChIKey: KUTIBSYGWMIVIN-GRDTVODISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.55, ALogP 6.05, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(CCO)CCC[C@@]21C
InChIKey: KUTIBSYGWMIVIN-MEYGQTPLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.55, ALogP 6.05, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(CCOP(=O)(O)O)CCC[C@@]21C
InChIKey: JTUAZBDUOANPSM-MEYGQTPLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.53, ALogP 6.17, HBA 2, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H](OP(=O)(O)O)CCC[C@@]21C
InChIKey: QWULLKDMNZBLIE-RLULGDDQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.45, ALogP 5.14, HBA 2, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(COP(=O)(O)O)CCC[C@@]21C
InChIKey: MWCJYWGELHFGRI-QMVNZYARSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.5, ALogP 5.78, HBA 2, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(CCCCC(=O)N1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: LEMJBKXSKVGUTP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 746.96, ALogP 7.1, HBA 8, HBD 4, PSA 139.01, QED 0.07
Compound (SMILES): CCN(CC)CCNC(=O)CCCCC(=O)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: OHRRVGUOAWHKDN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 792.04, ALogP 6.94, HBA 9, HBD 5, PSA 151.04, QED 0.04
Compound (SMILES): CCN(CC)CCCCCCNC(=O)CCCCC(=O)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: LZZAQFNUKBCTHI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Effective concentration against telomerase by TRAP
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 848.15, ALogP 8.5, HBA 9, HBD 5, PSA 151.04, QED 0.03
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(COP(=O)(O)O)CCC[C@@]21C
InChIKey: MWCJYWGELHFGRI-GECPZMRISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.5, ALogP 5.78, HBA 2, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(CCOP(=O)(O)O)CCC[C@@]21C
InChIKey: JTUAZBDUOANPSM-GRDTVODISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.53, ALogP 6.17, HBA 2, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C(O)=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: MYSCRCYTMZPVTC-IKIBPHCXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.53, ALogP 4.31, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H]([C@@H]3CC4CCC(C)(C)N4O3)[C@@H]12
InChIKey: YKBNCANYICUBKG-VFNXECEFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 345.48, ALogP 3.86, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: KDHQPBOMSXIRRL-YBEGLDIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-YBEGLDIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H]([C@@H]3CC4CCC(C)(C)[N+]4(C)O3)[C@@H]12.[I-]
InChIKey: RNZRUFUYBZELOP-LYQOPSODSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.52, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3)[C@@H]12
InChIKey: GGBGQOLEDWWRQA-FJEFMNTOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 333.52, ALogP 4.3, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-HQEQRHKESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@H](C)N3)[C@@H]12
InChIKey: GEQKTSPOTKEYOG-MUBJNLQQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 331.5, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: SVFAJETUQHWCFK-BUFPSGLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 345.53, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1
InChIKey: WMJDKJPJZVMOIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 280.29, ALogP 2.63, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1
InChIKey: NJTNOAYYSGUBCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCCCCC(=O)Nc1ncnc2oc(-c3ccc(OC)cc3)cc12
InChIKey: ZYZXVKYLMUKBGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 339.4, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccccc3)c2)cs1
InChIKey: GACIWYLZVAYZRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1
InChIKey: ZXBIDCJJNNCZQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 351.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1
InChIKey: WVCSGKQGMRQFET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccn3)nc2)cs1
InChIKey: AUQNTNHCDSPWDV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIKey: PTKUANYKLGZFAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H]([C@@H](O)C[C@H]3CCC(C)(C)N3C)[C@@H]12
InChIKey: MSKMNIYJSITCIE-XSWYFRFISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 363.54, ALogP 3.61, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3ccccc3)c2)cs1
InChIKey: JWWDWRFQBGXCEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3)cc2)cs1
InChIKey: DGRLZFWNJWSHOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1
InChIKey: IFNFYBNUPMANII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 279.3, ALogP 3.24, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1
InChIKey: NVQMLFXNGDWRJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.74, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/CC3CCC(C)(C)N3C)[C@@H]12
InChIKey: WUPKEZLEBLCZJB-DEYVDYLWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.53, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1
InChIKey: UUFYPVYZDHBVAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.41, ALogP 3.59, HBA 6, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1
InChIKey: DQLCYLLVRLPWIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 311.34, ALogP 3.49, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccccn3)c2)cs1
InChIKey: XUWOPDSTCQMYBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3C(CCC3CCC(C)(C)N3C)[C@@H]12
InChIKey: GGJSWQALDWFCMN-GVUNDXPBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 347.54, ALogP 4.64, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1C(CCC2[C@H]3[C@H](C)OC(=O)[C@H]3C[C@H]3CCCC[C@H]23)CCC1(C)C
InChIKey: JMUXXPVTXZBUDS-JXVMQQQDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.57, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3cccnc3)c2)cs1
InChIKey: UUYKOGNLETXYOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)N4CCOCC4)ncnc3o2)cc1
InChIKey: RZKOMLMHARZINQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.37, ALogP 2.76, HBA 6, HBD 1, PSA 89.72, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccncc3)nc2)cs1
InChIKey: YGFYDAOIGCRBFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3/C(=C/CC3CCC(C)(C)N3C)[C@@H]12
InChIKey: BFWLLXLCNDBKTL-BXJHODBTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 343.51, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1
InChIKey: JLAIATWJFHZYCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 338.37, ALogP 3.53, HBA 5, HBD 1, PSA 80.49, QED 0.79
Compound (SMILES): CCN1C(C/C=C2\[C@H]3[C@H](C)OC(=O)[C@H]3C=C3CCCC[C@@H]32)CCC1(C)C
InChIKey: JBKSSZSHKBVHIR-LHJMAQDZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.54, ALogP 4.87, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
InChIKey: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: NITFTDTXTHHURN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 293.33, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1
InChIKey: LZMLKLSKVZPPFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 297.29, ALogP 3.38, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3/C(=C/CC3CCC(C)(C)[N+]3(C)C)[C@@H]12.[I-]
InChIKey: KJGIAACRTBYXKU-JMBQTZDVSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.55, ALogP 4.63, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: FINKDXASIMBDNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.32, ALogP 3.25, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: CFCRCCSSNULXBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.38, ALogP 4.03, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccncc3)c2)cs1
InChIKey: ZWHQOIOUVWTJNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3)nc2)cs1
InChIKey: OUYHNXKLIHUODF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)c4cccc(F)c4)ncnc3o2)cc1
InChIKey: CZXJNJMEDFWKLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 363.35, ALogP 4.29, HBA 5, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1
InChIKey: QZNRCVXCWYVMOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.32, ALogP 3.74, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCC(=O)O)c2)cc1
InChIKey: VWVIWSLVLYAQFF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.67, ALogP 6.38, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: GKGRZLGAQZPEHO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 397.41, ALogP 3.09, HBA 5, HBD 2, PSA 95.67, QED 0.66
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)O)cc2)cc1
InChIKey: DVRXYXZNRPMKQA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): CC(Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 350.43, ALogP 3.12, HBA 7, HBD 3, PSA 97.98, QED 0.54
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1)N1CCC(Nc2ccncc2)CC1
InChIKey: MGMRQNKJMRCNMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 518.04, ALogP 6.17, HBA 7, HBD 1, PSA 76.19, QED 0.29
Compound (SMILES): C[C@H](Nc1cncc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIKey: WZOLAPLLOXSNMF-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against D2L receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc(N)sc1-c1ccnc2ccccc12
InChIKey: FMZVLSNGZLYUDF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.62, HBA 5, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 kinase binding in fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1
InChIKey: LBWVDGKCYLGXAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.8, ALogP 4.67, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2ccccc2C)cs1
InChIKey: XDQBEOSJZSBVGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: FLBUNNVMGVJOEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 4.33, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1cccc(C#Cc2csc(C)n2)c1
InChIKey: LYHRSGPNRBPYDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIKey: DYVFBWXIOCLHPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of I-kappa-B-kinase alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.45, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
InChIKey: IQHPDUUSMBMDGN-WEVVVXLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O
InChIKey: KZWQAWBTWNPFPW-QGZVFWFLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1B (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-HSZRJFAPSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1)OCc1ccccc1
InChIKey: NGHOLYJTSCBCGC-VAWYXSNFSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 238.29, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(OCc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: TWXSEJRQEDMZKQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 3.15, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCCC(=O)O)c2)cc1
InChIKey: UROVKNONYIRYFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1
InChIKey: KNSAFCHDUCVCQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 325.34, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)OCCN1C(=O)c2ccccc2C1=O
InChIKey: XEDBYYXKMTYTDP-ZHACJKMWSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.33, ALogP 2.54, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1ccc(C#Cc2csc(C)n2)cc1
InChIKey: AIMMPGMZHVMWCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1nc(C#Cc2ccccc2-c2ccccc2)cs1
InChIKey: BXIUXCNGUNCOFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1
InChIKey: ZSPPFDDJLOSQKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.34, ALogP 3.41, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: RCELUXDYJXBIDG-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-Hydroxy tryptamine 6 receptor
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 370.41, ALogP 3.56, HBA 6, HBD 3, PSA 88.75, QED 0.59
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCCC(=O)O)cc2)cc1
InChIKey: GKPIXRSGSZCXGX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.81, ALogP 6.67, HBA 6, HBD 3, PSA 125.04, QED 0.11
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCNC(=O)CCC(=O)O)c2)cc1
InChIKey: JRDQTJQNLDCNHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 615.75, ALogP 5.89, HBA 6, HBD 3, PSA 125.04, QED 0.15
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: NNGQDVVTNUAISS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 631.75, ALogP 5.73, HBA 7, HBD 3, PSA 134.27, QED 0.13
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIKey: JFMRDJSHFJJWFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 508.59, ALogP 6.64, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: BDFAGUJHMUVCCC-SXOMAYOGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 670.73, ALogP 5.61, HBA 8, HBD 4, PSA 145.63, QED 0.12
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)c2)cc1)Cc1ccc(F)cc1F
InChIKey: OSDKDEOQDACNIS-VIZCGCQYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 652.72, ALogP 6.09, HBA 8, HBD 2, PSA 114.4, QED 0.18
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCc2ccccn2)n1)c1ccc(F)cc1
InChIKey: VMCXNZCTQSEQQQ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-Hydroxy tryptamine 6 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.4, ALogP 2.82, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIKey: CXMGOWOOYBXKEU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.67, ALogP 6.38, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCO[C@H]3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2)cc1
InChIKey: UWDRDAFDHACWKX-QAXBUIEQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 980.28, ALogP 9.35, HBA 10, HBD 5, PSA 183.96, QED 0.05
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: GCPNKCRRGYTIOQ-AOJVJNHBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.67, ALogP 4.61, HBA 5, HBD 3, PSA 98.07, QED 0.48
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: VSBFTVFWFJKINP-WRFREBFJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 561.72, ALogP 4.36, HBA 6, HBD 4, PSA 118.3, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C
InChIKey: AEMCKZFBFDARJV-WRFREBFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 543.7, ALogP 4.84, HBA 6, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccnc3ncccc23)s1
InChIKey: PQGWZYBFJQPWRT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.37, ALogP 3.4, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N)sc2-c2ccnc3ccccc23)nc1
InChIKey: USWZUNDOUGZOOF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KQDPGOGGRVXIMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 472.61, ALogP 6.37, HBA 4, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc2)cc1
InChIKey: DPFXGLNZSHRKPJ-IZLXSDGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 634.75, ALogP 5.33, HBA 8, HBD 4, PSA 145.63, QED 0.13
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)cc2)cc1
InChIKey: ZOQHEGMUYRVWSJ-JOMNFKBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 616.74, ALogP 5.81, HBA 8, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccc3ncccc3n2)s1
InChIKey: NQQBKOGAKSBCSI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.038-0.042)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.37, ALogP 3.4, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCC(=O)O)cc2)cc1
InChIKey: QLTXALWODKFLKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 615.75, ALogP 5.89, HBA 6, HBD 3, PSA 125.04, QED 0.15
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIKey: RPMFAHWVBZTSBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 580.65, ALogP 6.66, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIKey: RNAQUCCCIRBEBB-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against D2L receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57