lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4C3)CC2)Oc2ccccc21
InChIKey: RSJUYPGFGAQOLP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1
InChIKey: DMZNDLZAGFMTCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken N-terminal His-tagged cSrc T338M mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): CCC#CCOc1cc(COC2CCOCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCKPNGWVLHEGFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 510.65, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KAECBKOTTYPVDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.65, ALogP 6.43, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: XENYHKPTFFTRLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.63, ALogP 5.9, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse cloned DOR expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in insect microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIKey: MWDKKNFEOXEAEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-QQJYNPJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat KOP stably expressed in CHO cell membrane
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-KDXIVRHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOP stably expressed in CHO cell membrane
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: Nucleoside triphosphate diphosphohydrolase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I415
Assay: Inhibition of rat NTPdase3 by capillary electrophoresis method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human NTPdase1 by capillary electrophoresis method
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): CCc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
InChIKey: ABOWEPDTQXMFNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.41, ALogP 4.43, HBA 3, HBD 1, PSA 29.33, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2c[nH]c(=O)[nH]c2=O)cn2c(C)c(C)nc12
InChIKey: QSPSYONCWQHOSB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 389.46, ALogP 3.22, HBA 5, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12
InChIKey: LAFOUUWSNUQMPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 4.7, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cccn2)cn2c(C)c(C)nc12
InChIKey: NVTYARUVRYHLSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.45, ALogP 4.37, HBA 5, HBD 1, PSA 47.15, QED 0.6
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: NMKSBEVTNZMDAE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccccn2)cn2c(C)c(C)nc12
InChIKey: CGEKXOQYPSFQKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 5.24, HBA 4, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: YCAMYJGGAXTJHA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.44, ALogP 3.76, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-NEIMRPMKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-KARZDNGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AODONYDDQNDROG-QLXMJECZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1072.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-ZYVZXDBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-UEXUGAHTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVKSMTBVJXMWFD-LKXMEDRNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1593.82
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: RDQCJFIZGVSQMF-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 601.38, ALogP 3.97, HBA 11, HBD 5, PSA 214.56, QED 0.14
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: OYRBECSWWSRTLP-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.38, ALogP 4.27, HBA 10, HBD 4, PSA 177.26, QED 0.18
Compound (SMILES): COc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)[O-])n1.[Na+].[Na+]
InChIKey: SJQXWLUEUYITSH-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 633.02, ALogP 2.87, HBA 13, HBD 5, PSA 240.86, QED 0.13
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)c2c1CCCC2
InChIKey: VBPHFCWYMBATTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.97, ALogP 7.43, HBA 4, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COCCCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: SGBHWSPPZXFKMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.6, ALogP 6.93, HBA 6, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: RMMWVBYHCKSFMW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 516.54, ALogP 6.53, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): COCCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: QDWVNPSRUMXIOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.57, ALogP 6.54, HBA 6, HBD 1, PSA 74.22, QED 0.26
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccco2)cn2c(C)c(C)nc12
InChIKey: NUUQKRDJXWZEIG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.45, ALogP 5.44, HBA 4, HBD 1, PSA 42.47, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCNC2=O)cn2c(C)c(C)nc12
InChIKey: KOHDMWKBUVOITI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.47, ALogP 3.71, HBA 4, HBD 2, PSA 61.67, QED 0.74
Compound (SMILES): O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1
InChIKey: KMMSPMPORWBMTE-QBDLAISOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 593.73, ALogP 2.71, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): NCCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: VXPAAABROXRBQT-XHXISMBCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.59, ALogP 0.74, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#N)c1C
InChIKey: ANXBSPWXGJOSNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.53, ALogP 6.42, HBA 6, HBD 1, PSA 88.78, QED 0.33
Compound (SMILES): Cc1cc(COc2cc(COc3ccc(C(F)(F)F)cc3)ccc2Sc2ccc(OCC(=O)O)c(C)c2C)no1
InChIKey: DSYUMRSZFRRIPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.59, ALogP 7.39, HBA 7, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2cccnc2)c1C
InChIKey: HIWVJWKNISSDFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC(CS1)c1nc-2c(C)o1
InChIKey: YVSQVYZBDXIXCC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.51, ALogP 5.77, HBA 16, HBD 0, PSA 194.57, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1CC2(CC[C@@H]1C(=O)N1CCN(c3ccccc3)CC1)CC2
InChIKey: ZFHJWQWVJPMAIW-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.45, ALogP 2.04, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2ccncc2)c1C
InChIKey: QOVRZVRUKFJQMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC2CCCO2)c1C
InChIKey: SVFNGSMWVYNIBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.61, ALogP 7.07, HBA 6, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCOCC2)c1C
InChIKey: NUAROWKZTRKIIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.65, ALogP 6.23, HBA 7, HBD 1, PSA 77.46, QED 0.27
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: ZKOYCMCWNDWXSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 69160 nM (pChEMBL 4.159999847412109)
Descriptors: MW 358.33, ALogP 1.26, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JQTQTEMWCRRECT-LLQWEQGGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 1.89, HBA 5, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-GFUWAVFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CN1CCN(C(=O)CC2CC[C@H](C(=O)N3CCN(c4ccccc4)CC3)[C@@H](C(=O)NO)C2)CC1
InChIKey: AVCGYVHCLDMOAW-GFUWAVFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.6, ALogP 1.04, HBA 6, HBD 2, PSA 96.43, QED 0.49
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCCC2)c1C
InChIKey: ATOGFGNRPUMKBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.65, ALogP 6.99, HBA 6, HBD 1, PSA 68.23, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCCO)c2c1CCCC2
InChIKey: FNMVEAXKJOARBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.25
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCORSQTXEMWYOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 542.58, ALogP 6.79, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
InChIKey: FIMYEORZUZGRFU-TVYVBBRWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 2116.3 nM (pChEMBL 5.670000076293945)
Descriptors: MW 316.4, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2c1=O.[Na+]
InChIKey: LOGHIOFTXJWNRY-UHFFFAOYSA-M
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
InChIKey: IXKLILPHPNZHNB-CSKARUKUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.38, ALogP 2.43, HBA 4, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase T165A mutant
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: PBDMWGSHTOZGOM-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to CYP2D6
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO
InChIKey: UYZBNNODRNHVBB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 350.42, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UNDGVXYIMIZWAS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cells assessed as PGE2 production preincubated for 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: WCNLWPYBWVTRQC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.58, ALogP 1.61, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XGGZNUZGXSDCLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
InChIKey: MMHPCBFDYDBBIL-SOFGYWHQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 1619.7 nM (pChEMBL 5.789999961853027)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: UHAYSTCWGQPHKI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by PGH2 addition measured after 1 mins by RP-HPLC analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JQZJACVYMPKVDS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.38, ALogP 2.19, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: BUGBHBGTCARRNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: RHBLXAUMNGSRMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: UUDWOTHIXFRLKP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DXXSLNCEWQRJBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OIWHCIKNHXITSN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.6, ALogP 1.61, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JRKZOGRRHIRUCN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 538.63, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: ODKIIRGGBWEQPE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 538.59, ALogP 1.34, HBA 9, HBD 2, PSA 142.62, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: LKQSGKOYMDGWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 552.61, ALogP 1.73, HBA 9, HBD 2, PSA 142.62, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells by kinetic experiment
Measurement: Kd = 0.652 nM (pChEMBL 9.1899995803833)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: UOSGXUGKZYRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.63, ALogP 2.04, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: IUTAFCQVIUFADT-UXHICEINSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: LNOMZGGJGBXFOZ-RTWAWAEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: JXGJTODYQBRZDL-RTIVMORXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc43)CC2)Oc2ccccc21
InChIKey: MYJOBXPUJPRQLF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4CC3)CC2)Oc2ccccc21
InChIKey: FZSIIVFTLMHKAP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)CC1)O2
InChIKey: KMQZBSVCYFOFTL-WOJBJXKFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.6, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.5, ALogP 5.55, HBA 4, HBD 3, PSA 84.97, QED 0.39
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccc(-c3ccncc3)cc21
InChIKey: IQOLDUIYVMZEKG-VWNXMTODSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.54, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2cccnc21
InChIKey: OORIVESIQGRNJV-SJORKVTESA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(O)c1ncccc1O2
InChIKey: PTFJFPDNCOEVNS-DVKDBIPTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3, HBA 4, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
InChIKey: NZZBOICLIUBLLK-MJGOQNOKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.51, HBA 3, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: KVNUPZLQKXFWBS-IRLDBZIGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 4.15, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: RHJMBQWXWMOCDA-IRLDBZIGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 4.23, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: WCYAHHRDZBUIGB-UXHICEINSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 4.11, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: QYZZTCYPDDNZDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIKey: TXDIMDCQMFKIQP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 4.11, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4C3)CC2)Oc2ccccc21
InChIKey: RSJUYPGFGAQOLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of JNK2 by enzyme fragment complementation assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cloned MOR expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in insect microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIKey: MWDKKNFEOXEAEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of JNK2 by enzyme fragment complementation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-QQJYNPJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOP stably expressed in CHO cell membrane assessed as [35S]GTPgammaS binding
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-KDXIVRHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63