lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](OCCc2c[nH]c3ccccc23)CC1
InChIKey: ODGVWVZPVJLUQP-SAIGFBBZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.52, ALogP 5.13, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PQLALBYMYNNIFR-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-HQPOOZHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)NCCc1c3ccccc3[nH]c12.Cl
InChIKey: RUYCAYIZLOVUHR-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.52, ALogP 4.54, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CC1)c1[nH]c3ccccc3c1CCN2C.Cl
InChIKey: YKPCHVGAPAKQAY-UAYJJFOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 373.54, ALogP 4.88, HBA 2, HBD 1, PSA 22.27, QED 0.69
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)SCCc1c3ccccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: VAWYGWACYGBCJF-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 376.57, ALogP 5.68, HBA 2, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CCCc3c4ccccc4[nH]c32)CC1
InChIKey: ILTZVTAZTZJNJS-PLQXJYEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 358.53, ALogP 5.77, HBA 1, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): CN[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: YFDLAZLJSMCJJR-HFSDZXIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 346.47, ALogP 4.62, HBA 2, HBD 2, PSA 37.05, QED 0.71
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc(SCCCO)c(Cc3cccc4ccccc34)nc21
InChIKey: WJTCZYVJLGIBOP-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 464.59, ALogP 3.36, HBA 8, HBD 1, PSA 90.01, QED 0.32
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(Cc1cccc3ccccc13)c(=O)n2CCCCO
InChIKey: QIZKRTHTRIGWIC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.55, ALogP 2.43, HBA 8, HBD 1, PSA 99.12, QED 0.41
Compound (SMILES): CCCn1c(=O)c(Cc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: IZRLGBMJKWZZDY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 432.52, ALogP 3.07, HBA 7, HBD 0, PSA 78.89, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc(SCCCCO)c(Cc3cccc4ccccc34)nc21
InChIKey: SGVGLQDYGSBQLR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.62, ALogP 3.75, HBA 8, HBD 1, PSA 90.01, QED 0.29
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCO)c(Cc3cccc4ccccc34)nc21
InChIKey: ZIXNDXQDSKUSQC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 446.55, ALogP 3.21, HBA 7, HBD 1, PSA 90.01, QED 0.42
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(Cc3cccc4ccccc34)nc21
InChIKey: GFGFMMBIXWNOIE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.58, ALogP 3.6, HBA 7, HBD 1, PSA 90.01, QED 0.39
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc(/C=C\CCCO)c(Cc3cccc4ccccc34)nc21
InChIKey: SVWXUNQQMGPCRJ-RZNTYIFUSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 458.56, ALogP 3.68, HBA 7, HBD 1, PSA 90.01, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VXFIYXDXPBZJRN-VNDFSXJLSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99619
Assay: Binding affinity to GST-tagged SPSB2 (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 933.04, ALogP -6.43, HBA 15, HBD 13, PSA 442.46, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: SHDJRAFCASQCOT-YIRTUVOVSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99619
Assay: Binding affinity to GST-tagged SPSB2 (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 318 nM (pChEMBL 6.5)
Descriptors: MW 629.63, ALogP -5.94, HBA 10, HBD 10, PSA 355.16, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CWCPBBZVUALKSD-HFOKRWRUSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99619
Assay: Binding affinity to GST-tagged SPSB2 (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 935.05, ALogP -6.97, HBA 15, HBD 15, PSA 442.46, QED 0.03
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(O)c(Cl)c3)c3cccc1c23
InChIKey: FQWAQUPLBBOCSP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay system
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 374.81, ALogP 3.57, HBA 4, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): O=C1Sc2c(S(=O)(=O)Nc3ccc(O)cc3)cc(S(=O)(=O)Nc3ccc(O)cc3)c3cccc1c23
InChIKey: CLBCQYRZNKJNMZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay system
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.59, ALogP 4.1, HBA 8, HBD 4, PSA 149.87, QED 0.27
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.Cl
InChIKey: SERZLHPRGLAAMN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay system
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NC1(C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)CC1)[C@@H](C)O
InChIKey: PVXMEAIFSBLKLA-GJRUGSBJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.58, ALogP -2.28, HBA 8, HBD 7, PSA 220.1, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)NC(C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: UBBOAYZHZPKPQY-HFCMFGLFSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 501.54, ALogP -2.82, HBA 8, HBD 7, PSA 220.1, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O
InChIKey: DXLAVTWYAXKXPM-BIUUAVIDSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.54, ALogP -1.79, HBA 7, HBD 6, PSA 199.87, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)NC(C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: DZXAPRCITMKBAO-GIQXQAFTSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.46, ALogP -3.84, HBA 8, HBD 7, PSA 220.1, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: STGPHGQKWOQBDY-USUWMSNVSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 591.66, ALogP -1.2, HBA 8, HBD 7, PSA 220.1, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C(=O)C(=O)NCCC(=O)O)C(C)C)[C@@H](C)O
InChIKey: QNBLHJBBIAFEHK-POLNDGLSSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.62, ALogP -1.79, HBA 8, HBD 7, PSA 220.1, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C(=O)C(=O)NCCC(=O)O)c1ccccc1)[C@@H](C)O
InChIKey: YQWGFGJKZMELKQ-XAAWJAISSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.64, ALogP -1.07, HBA 8, HBD 7, PSA 220.1, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: WNRPYQNCKYRXHV-JSJQYFNQSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 573.6, ALogP -2.58, HBA 9, HBD 8, PSA 257.4, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CCC(=O)N(C)C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: PIFHIZODLFKEJE-MXBHBVEXSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.67, ALogP -2.58, HBA 9, HBD 7, PSA 240.41, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: YWMOZLAYIWOPDX-KAPLAAQCSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.65, ALogP -2.92, HBA 9, HBD 8, PSA 249.2, QED 0.08
Compound (SMILES): CCC(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)C(=O)NCCC(=O)O
InChIKey: KVATVHOHZMIOCN-OCSIXFDCSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.56, ALogP -2.43, HBA 8, HBD 7, PSA 220.1, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)NC(CO)C(=O)C(=O)NCCCO)[C@@H](C)O
InChIKey: BJGAULNLGODBJV-XETWEVHHSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.55, ALogP -3.94, HBA 9, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)NC(C(=O)C(=O)NCCC(=O)O)C(C)C)[C@@H](C)O
InChIKey: RZSOCXYOVGCIKK-CNNKAVGXSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.59, ALogP -2.18, HBA 8, HBD 7, PSA 220.1, QED 0.11
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-QCOJBMJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-DXSZVSTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-DYIJDPQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-HVTWWXFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-VYJAJWGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): CC1(c2cccc(O)c2)OC2COC3N2C1OC3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-WKWVNEEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZRNYREMETRWDBS-CYDGBPFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZRNYREMETRWDBS-ZDEQEGDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): COc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(OC)c2)c1
InChIKey: BISYCXYJFMIOEX-KGWSWXIGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 3.21, HBA 6, HBD 0, PSA 49.39, QED 0.81
Compound (SMILES): COc1cccc([C@@]2(C)O[C@@H]3N4[C@H](CO[C@H]42)O[C@@]3(C)c2cccc(O)c2)c1
InChIKey: CNHQLXJWTWVSSF-FCMAGTKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.42, ALogP 2.9, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(O)c2)c1
InChIKey: NSYIJCFXABHPQH-FCMAGTKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.9, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): CCOC(=O)c1cc2c(=O)n(CC)c(=O)n(C3CC3)c2nc1N
InChIKey: CDRWMSYQCPHKNW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 318.33, ALogP 0.67, HBA 8, HBD 1, PSA 109.21, QED 0.83
Compound (SMILES): CCn1c(=O)c2cc(C#N)c(N)nc2n(C2CC2)c1=O
InChIKey: MIQLXHJZYKEPHF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 271.28, ALogP 0.37, HBA 7, HBD 1, PSA 106.7, QED 0.85
Compound (SMILES): CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(CC)c1=O
InChIKey: RULFHTRXYPKNLX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP -0.72, HBA 7, HBD 2, PSA 126, QED 0.77
Compound (SMILES): Cn1c(=O)c2cc(C(N)=O)c(N)nc2n(C)c1=O
InChIKey: WKKBAPNPCFMNAS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 249.23, ALogP -1.69, HBA 7, HBD 2, PSA 126, QED 0.62
Compound (SMILES): CCn1c(=O)cc(N)n(C2CC2)c1=O
InChIKey: QOZGRUYCSXVZQW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 195.22, ALogP -0.05, HBA 5, HBD 1, PSA 70.02, QED 0.72
Compound (SMILES): CCn1c(=O)c(C=O)c(N)n(C2CC2)c1=O
InChIKey: PCJIUTNPQFYPGS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 223.23, ALogP -0.24, HBA 6, HBD 1, PSA 87.09, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(/C=C/C=O)cc(C(C)(C)C)c1O
InChIKey: PEJOWYPEAWNWJV-BQYQJAHWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Negative allosteric modulation of recombinant HA-tagged GB1 subunit/Flag-tagged GB2 subunit receptor (unknown origin) expressed in HEK293 cells co-expressing Gqi9 G-protein assessed as inhibition of GABA-induced IP production by liquid scintillation counting
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 260.38, ALogP 4.2, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)C(=O)O)cc(C(C)(C)C)c1O
InChIKey: XIQDGAUDNMVMCD-BQYQJAHWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Negative allosteric modulation of recombinant HA-tagged GB1 subunit/Flag-tagged GB2 subunit receptor (unknown origin) expressed in HEK293 cells co-expressing Gqi9 G-protein assessed as inhibition of GABA-induced IP production by liquid scintillation counting
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 304.39, ALogP 3.65, HBA 3, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): Cc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: ULJHRLXEOKBUDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 434.91, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): O=c1c2c(Cl)cccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccccc1F
InChIKey: WYJOTPRHMODJAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 438.88, ALogP 4.14, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): O=c1c2c(Cl)cccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccccc1-c1ccccc1
InChIKey: VDOLSOHFRBGGER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 496.98, ALogP 5.66, HBA 7, HBD 1, PSA 89.35, QED 0.24
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Oc1ccccc1
InChIKey: KXQJVRXDPOYTNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.5, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): N[C@@]12CC[C@H](C(=O)O)[C@@H]1C2
InChIKey: YFGNHEYEOLSERH-KZLJYQGOSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 141.17, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C3CCCCC3)nn2)cc1
InChIKey: OJVPQOFLERGSTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.39, ALogP 1.96, HBA 5, HBD 1, PSA 90.87, QED 0.94
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: AAZAAXDFAJKPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 370.48, ALogP 3.31, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1
InChIKey: CJURVRHFOLMLHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.19, ALogP 0.85, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1
InChIKey: GDEIKYLBOPJGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.77, ALogP 1.09, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
InChIKey: WKWAXSCEEVXYNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 314.8, ALogP 1.48, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RAPLEDNXUVIADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.28, ALogP -0.3, HBA 7, HBD 1, PSA 117.17, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WVZZXHWZHTXPEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.4, ALogP 0.94, HBA 7, HBD 2, PSA 129.2, QED 0.84
Compound (SMILES): NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: QFNFVOBKVKVNFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 253.29, ALogP -0.63, HBA 6, HBD 2, PSA 116.89, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: QQUODVLUOFUQJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.33, ALogP 2.45, HBA 5, HBD 1, PSA 90.87, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F
InChIKey: BQSMCBHXUFYLPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 372.3, ALogP 2.14, HBA 5, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(C3CCCCC3)nn2)c(F)c1F
InChIKey: RAGBVAFIIJNDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 378.35, ALogP 2.52, HBA 5, HBD 1, PSA 90.87, QED 0.66
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: GUHUTRHFRIYTOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.44, ALogP 3.87, HBA 5, HBD 1, PSA 90.87, QED 0.34
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F
InChIKey: JMWBFQICPMCBHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.15, ALogP 1.41, HBA 5, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F
InChIKey: IZFJYEAIMMNRBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.73, ALogP 1.64, HBA 5, HBD 1, PSA 90.87, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F
InChIKey: OKGJHKFCKBDZDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.76, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.36
Compound (SMILES): COC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: SZIXXXYRUPCZBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.24, ALogP 0.26, HBA 7, HBD 1, PSA 117.17, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F
InChIKey: GXJJZIMHFQIMHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.23, ALogP -0.04, HBA 6, HBD 2, PSA 111.1, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: JNDHGMUYOOCXJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.36, ALogP 1.5, HBA 7, HBD 2, PSA 129.2, QED 0.56
Compound (SMILES): NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: MYVKQDUAXMPPSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.25, ALogP -0.07, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): Cc1cccn(O)c1=S
InChIKey: YFGDWYKLGMSVNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 141.19, ALogP 1.76, HBA 3, HBD 1, PSA 25.16, QED 0.44
Compound (SMILES): Cc1ccn(O)c(=S)c1
InChIKey: RCWJCTXRXJZSQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 141.19, ALogP 1.76, HBA 3, HBD 1, PSA 25.16, QED 0.44
Compound (SMILES): On1cccc(C(F)(F)F)c1=S
InChIKey: IILCCFILLZAKJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 195.16, ALogP 2.47, HBA 3, HBD 1, PSA 25.16, QED 0.51
Compound (SMILES): On1ccc(C(F)(F)F)cc1=S
InChIKey: LFJNCYOAHJYDNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 195.16, ALogP 2.47, HBA 3, HBD 1, PSA 25.16, QED 0.51
Compound (SMILES): Cc1c(C2=NN3CC[C@H](O)[C@H]3[C@@H]2O)ccc(C#N)c1Cl
InChIKey: CRBSDTJJYLDXIG-LEWSCRJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.74, ALogP 1.03, HBA 5, HBD 2, PSA 79.85, QED 0.81
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-TUKIKUTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): CCO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: VOWDUOFKUPTYTR-VBNZEHGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 319.79, ALogP 2.08, HBA 5, HBD 1, PSA 68.85, QED 0.93
Compound (SMILES): Cc1c(C2=NN3CC[C@H](O)[C@H]3[C@@H]2OC(C)C)ccc(C#N)c1Cl
InChIKey: DFCZRPFNJWFTFF-RRQGHBQHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 333.82, ALogP 2.47, HBA 5, HBD 1, PSA 68.85, QED 0.92
Compound (SMILES): COCCO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: KHILPIASAKKUJG-RRQGHBQHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 349.82, ALogP 1.7, HBA 6, HBD 1, PSA 78.08, QED 0.82
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-BYCMXARLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): CO[C@H]1CCN2N=C(c3ccc(C#N)c(Cl)c3C)[C@@H](OC)[C@H]12
InChIKey: CVCHVOKBGGOHKN-VBNZEHGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.79, ALogP 2.34, HBA 5, HBD 0, PSA 57.85, QED 0.86
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](F)[C@@H]12
InChIKey: JRDLIMNFZOAOLI-TUKIKUTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 307.76, ALogP 2.67, HBA 4, HBD 0, PSA 48.62, QED 0.84
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@@H](F)[C@@H]12
InChIKey: JRDLIMNFZOAOLI-BYCMXARLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 307.76, ALogP 2.67, HBA 4, HBD 0, PSA 48.62, QED 0.84
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2C[C@H](O)C[C@@H]12
InChIKey: DBFSXKSPKMNCKJ-GMXABZIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2C[C@@H](F)C[C@@H]12
InChIKey: YLJRZRDJWDSKKA-WBIUFABUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 307.76, ALogP 2.67, HBA 4, HBD 0, PSA 48.62, QED 0.84
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC(=O)C[C@@H]12
InChIKey: NKSXZUAAAVUSKY-WFASDCNBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.75, ALogP 1.9, HBA 5, HBD 0, PSA 65.69, QED 0.84
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC(F)(F)C[C@@H]12
InChIKey: NQKLETWCXGLGJE-FZMZJTMJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.75, ALogP 2.96, HBA 4, HBD 0, PSA 48.62, QED 0.84
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIKey: SQMROEFKVXRCDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Irreversible inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 3.17, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc(Br)cc1
InChIKey: GBAYOTCRJUOHJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.25, ALogP 3.93, HBA 5, HBD 0, PSA 57.01, QED 0.62
Compound (SMILES): CCOC(=O)c1nnn(Cc2cccc(Br)c2)c1-c1ccc(Br)cc1
InChIKey: RMOAQOSNYRGTKX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.15, ALogP 4.7, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc(C)cc1
InChIKey: DBGCKFSEECLNPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.38, ALogP 3.48, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIKey: COACAQXAKJVJDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.36, ALogP 2.9, HBA 7, HBD 0, PSA 75.47, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(Cc2cccc(Br)c2)c1-c1ccc(Cl)cc1
InChIKey: GNWFZHJESCSHBC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.69, ALogP 4.59, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: URSRAYMEPZSERQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.8, ALogP 3.82, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(Cc2cccc(Br)c2)c1-c1ccccc1
InChIKey: OGWZEFRTWWIECN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.25, ALogP 3.93, HBA 5, HBD 0, PSA 57.01, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C(=N\C2CCCC2)n2ncc(C#N)c2N)c(OC)c1
InChIKey: XVOGPAPNMWKGRQ-FCDQGJHFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.41, ALogP 2.43, HBA 8, HBD 1, PSA 115.52, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)/C(=N\C2CCCC2)n2ncc(C#N)c2N)cc1
InChIKey: QZLFCPUPCIYQPO-FCDQGJHFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.41, ALogP 2.97, HBA 6, HBD 1, PSA 97.06, QED 0.53
Compound (SMILES): N#Cc1cnn(/C(=N/C2CCCC2)C(=O)c2ccc(Br)cc2)c1N
InChIKey: LEBBALKAGDJISP-OQKWZONESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 386.25, ALogP 3.17, HBA 6, HBD 1, PSA 97.06, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C(=N\C2CCCC2)n2ncc(C#N)c2N)c(F)c1
InChIKey: ZZWNWKWFLZQDQV-PTGBLXJZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.37, ALogP 2.56, HBA 7, HBD 1, PSA 106.29, QED 0.52