lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NC(=N)SC/C=C/c1ccccc1
InChIKey: MUGIKROBCUVWCS-QPJJXVBHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.33, ALogP 1.85, HBA 3, HBD 4, PSA 85.75, QED 0.48
Compound (SMILES): N=C(N)NC(=N)SCc1ccc(Cl)nc1
InChIKey: KWQWMPVDDZEAHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 243.72, ALogP 1.39, HBA 4, HBD 4, PSA 98.64, QED 0.36
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CC[C@@H](O)C3)cc2c1
InChIKey: ZDFHQJRHOKOKEF-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.04, ALogP 5.55, HBA 7, HBD 1, PSA 58.36, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C=O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: SQUUDKCIIGURPO-BGYRXZFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.47, ALogP 2.5, HBA 6, HBD 1, PSA 89.75, QED 0.79
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: RBARJWNZIPXVBN-SROZLYRMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 440.62, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCCN1C(=O)N2C[C@@H](Cc3ccccc3)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: PTDZEHMCWDDBLT-SGAUDOEVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.56, ALogP 3.77, HBA 4, HBD 2, PSA 84.82, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCc1ccccc1)c1ccccc1-3
InChIKey: ZOMRLSNQMLWWTC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.61, ALogP 7.12, HBA 3, HBD 1, PSA 45.47, QED 0.34
Compound (SMILES): N=C(N)/N=C(\N)SCc1cccc(CS/C(N)=N/C(=N)N)c1
InChIKey: IFJROGNWESAWKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.47, ALogP 0.57, HBA 4, HBD 6, PSA 176.5, QED 0.34
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2ccccc2c1
InChIKey: XZNKOHFXNRRBKF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 5.92, HBA 4, HBD 0, PSA 34.89, QED 0.38
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1
InChIKey: PVFOJNGXRJKDMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.07, ALogP 6.97, HBA 6, HBD 0, PSA 38.13, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](/C=C/C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VPQZQQILWCCMPS-UYGKQXMSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.51, ALogP 2.94, HBA 6, HBD 2, PSA 109.98, QED 0.68
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CC
InChIKey: QWXOVSHMPIHALD-UKJXPEKTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.65, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat adenosine A2A receptor
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CN(C)C(=O)CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIKey: OEMFLNNRPUAOBO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.56, ALogP 4.96, HBA 4, HBD 1, PSA 65.78, QED 0.62
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2cc(CO)ccc2c1
InChIKey: LGQRXFXMSKWBCD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 418.91, ALogP 5.41, HBA 5, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1
InChIKey: NRMDDYSFIYWXTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 568.17, ALogP 8.36, HBA 6, HBD 0, PSA 38.13, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-HZCBDIJESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CCC
InChIKey: BIJNHUIMVLZCMI-VPWJAVOZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.68, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: JMEHHVKPUQMNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 360.46, ALogP 2.04, HBA 6, HBD 2, PSA 92.91, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: SNDFGMPMTPSINN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.56, ALogP 7.17, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): O=C(O)c1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2c1
InChIKey: OPXZJSGFUFISKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.89, ALogP 5.62, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](NC(=O)OCc4ccccc4)CC3)[nH]c2n(CCC)c1=O
InChIKey: GNKVWLPYAHCCPN-WGSAOQKQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.57, ALogP 3.66, HBA 7, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: YCUDIPUBZROMDV-OYRHEFFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 402.5, ALogP 2.77, HBA 6, HBD 2, PSA 109.98, QED 0.74
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CCCC
InChIKey: LVBKXEIUPSWVOH-RUXZBFKTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.71, ALogP 6.44, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: UFPMVCAGTVEGMT-CGDGTSQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.55, ALogP 4.06, HBA 4, HBD 2, PSA 101.89, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2ccccc2)ccc1-3
InChIKey: ZGTZSYZCOFTVJF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.57, ALogP 7.03, HBA 4, HBD 1, PSA 60.69, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1ccccc1-3
InChIKey: AOUMLXRTCIDAMT-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 471.65, ALogP 6.36, HBA 4, HBD 1, PSA 48.71, QED 0.47
Compound (SMILES): O=C(c1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2c1)N1CCCC1
InChIKey: GZTRTESDPOCGER-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486, ALogP 6.16, HBA 5, HBD 0, PSA 55.2, QED 0.31
Compound (SMILES): CN1CCN(Cc2cc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3s2)CC1
InChIKey: XYCZXPVVNCEPEF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 507.08, ALogP 5.73, HBA 7, HBD 0, PSA 41.37, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: BGGPFCJYYBWGTM-YHBQERECSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 430.55, ALogP 3.55, HBA 6, HBD 2, PSA 109.98, QED 0.63
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CC(C)C
InChIKey: KIAZXNZNFQTTGJ-FIQJPWOBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: SYGGDNIWKSBCDC-JEACLXLTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 2, PSA 101.89, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIKey: VKTWFDHUNCNXTL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.44, ALogP 5.45, HBA 3, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)O
InChIKey: LNQWELVSNCYKDU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.55, ALogP 5.34, HBA 4, HBD 2, PSA 80.56, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2c1
InChIKey: CVMUMFKQGWSATO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.07, ALogP 5.75, HBA 6, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: QOIDPHCDTNXCDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 569.16, ALogP 7.3, HBA 7, HBD 0, PSA 41.37, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-KAELQNTISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)OC1=O
InChIKey: SAODSJHDCZTVAT-JXJLEVNFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc21
InChIKey: OPYSBGBVQBZGHC-ZJDGCUJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.5, ALogP 3.28, HBA 4, HBD 2, PSA 101.89, QED 0.79
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1ccccc1-3
InChIKey: HBGPABVOJDCWGZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.42, ALogP 5.42, HBA 2, HBD 1, PSA 42.23, QED 0.53
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: FHHSRXLELFLYRG-FTXLIGRBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.73, ALogP 5.04, HBA 6, HBD 3, PSA 96.22, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: VQVQNWPFJVCLCY-RSYMOECBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: HTQJMYRTZTVJBH-QPQACCCPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 540.79, ALogP 6.3, HBA 5, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: SDLPSDNXKBENPS-AHIFUULCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.79, ALogP 6.44, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): O=c1c2sc(-c3ccc(F)cc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: VDCOSOIAYQFECH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.55, ALogP 4.63, HBA 7, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2cc3ncn(-c4ccc5nc(CN6CCOCC6)ccc5c4)c(=O)c3s2)cc1
InChIKey: USYINAXJRSQZMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.57, ALogP 4.37, HBA 8, HBD 0, PSA 84.04, QED 0.38
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1
InChIKey: ODMRZHCWTPHENJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 563.13, ALogP 7.7, HBA 6, HBD 0, PSA 51.02, QED 0.22
Compound (SMILES): CN(C)C[C@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIKey: WWPGTYXGCMWETG-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.95, ALogP 4.47, HBA 7, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NHAYKDHIHBRAHL-QCNRFFRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.22, ALogP -1.55, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIKey: TVHZXCKQSILXQE-QCNRFFRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.19, ALogP -0.39, HBA 13, HBD 6, PSA 279.67, QED 0.19
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: GTLJMMKTTKGGNF-FGAVGQEJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.68, ALogP 5.91, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: JYMQCRCBGRCJIH-QJWYFXHISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.73, ALogP 5.66, HBA 5, HBD 3, PSA 86.99, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: HTQJMYRTZTVJBH-VSWBBJOBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 540.79, ALogP 6.3, HBA 5, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: SDLPSDNXKBENPS-CGORJDRYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.79, ALogP 6.44, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: DFRNCUZGNQUXJF-DIPQCHCDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 526.76, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: LWZYATRPZJUYQF-MYFKSUSOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 556.78, ALogP 5.68, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ZXYSYUSNYIRWCD-QAZXILGISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.78, ALogP 5.82, HBA 6, HBD 3, PSA 96.22, QED 0.17
Compound (SMILES): O=c1c2sc(-c3ccc(C(F)(F)F)cc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: BRFIOHPKDKTWFM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.55, ALogP 5.51, HBA 7, HBD 0, PSA 60.25, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3n2)CC1
InChIKey: YLNMKOAPZKIZAU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 502.04, ALogP 5.06, HBA 7, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): CN(C)C[C@@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIKey: WWPGTYXGCMWETG-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 453.95, ALogP 4.47, HBA 7, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-UNTBIKODSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: CXNVASKCTNQIAR-IPUUMNCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.67, ALogP 2.54, HBA 6, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: UUNHHIGVOBGYJP-VCLSSCRMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 3566 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.63, ALogP 2.25, HBA 5, HBD 4, PSA 108.56, QED 0.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: LWZYATRPZJUYQF-OIIKYNKHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 556.78, ALogP 5.68, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): OCc1cccc(/C=N/c2cc(/N=C/c3cccc(CO)c3O)cc(C(F)(F)F)c2)c1O
InChIKey: NGKIXNRHTOCAGL-ILLNUACUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 444.41, ALogP 4.6, HBA 6, HBD 4, PSA 105.64, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: XHGINMPRHPSKTP-HQKAHQMISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 454.65, ALogP 5.52, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3ncn(-c4ccc5nc(CN6CCOCC6)ccc5c4)c(=O)c3s2)cc1
InChIKey: KYMLFJZPYAXAQW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.58, ALogP 4.5, HBA 8, HBD 0, PSA 69.48, QED 0.37
Compound (SMILES): CCN1CCN(Cc2ccc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3n2)CC1
InChIKey: IPWYSBUTKATQSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 516.07, ALogP 5.45, HBA 7, HBD 0, PSA 54.26, QED 0.31
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)OC[C@H](CN1CCCC1)O2
InChIKey: LXZGGZWBBGPVIA-IBGZPJMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.99, ALogP 5, HBA 7, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BMJOHSBBMARQHC-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.23, ALogP -1.25, HBA 10, HBD 6, PSA 200.77, QED 0.24
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCCN)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: OMRBFPOTXKVBNW-FVQQHVHLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 1.72, HBA 6, HBD 5, PSA 134.58, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KIAZXNZNFQTTGJ-GYEWJVFKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: FHHSRXLELFLYRG-JJYYWXPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.73, ALogP 5.04, HBA 6, HBD 3, PSA 96.22, QED 0.22
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: XHGINMPRHPSKTP-MJDLTQARSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 454.65, ALogP 5.52, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ZXYSYUSNYIRWCD-JPFPXBEXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.78, ALogP 5.82, HBA 6, HBD 3, PSA 96.22, QED 0.17
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ANMDQTCGJNGDBJ-PMDCVXGBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 542.76, ALogP 5.43, HBA 6, HBD 3, PSA 96.22, QED 0.19
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](CCCO)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: BAXJCGVWCCLFEQ-OHFCCFCJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.7, ALogP 5.27, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: PWDFUTZVBZEMCB-MZKRHZEPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 10.55 nM (pChEMBL 7.980000019073486)
Descriptors: MW 496.73, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CCC(C)c1ccc(-c2cc3ncn(-c4ccc5nc(CN6CCOCC6)ccc5c4)c(=O)c3s2)cc1
InChIKey: DVZUMXKYIYIBCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.66, ALogP 6.01, HBA 7, HBD 0, PSA 60.25, QED 0.28
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCN(c4ccccc4)CC3)ccc2c1
InChIKey: CSIWZRJTSWJCKM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 564.11, ALogP 6.64, HBA 7, HBD 0, PSA 54.26, QED 0.24
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki < 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cccc(O)c2O)cc1
InChIKey: AMPZCHVZULVFFS-VMPITWQZSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: RBARJWNZIPXVBN-MPWBFETKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.62, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: VQVQNWPFJVCLCY-XBOFNZPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](CCCO)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: BAXJCGVWCCLFEQ-VBXJDGKGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.7, ALogP 5.27, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: PIVOGTGNMOQWGA-PMCYRKQXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.7, ALogP 4.65, HBA 6, HBD 3, PSA 96.22, QED 0.25
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: HTQJMYRTZTVJBH-SFKMGDROSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 540.79, ALogP 6.3, HBA 5, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CO)ccc2c1
InChIKey: WQIVDLAXBUGLGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 419.89, ALogP 4.81, HBA 6, HBD 1, PSA 68.01, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1
InChIKey: NYMXQEKCEGCXNT-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.53, ALogP 2.97, HBA 5, HBD 2, PSA 84.57, QED 0.61
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: SEUHNFHNNANEAJ-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.3, ALogP -1.26, HBA 12, HBD 5, PSA 224.05, QED 0.19
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: TVQUCCIFVFNBAV-NSCUHMNNSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2)cc1
InChIKey: PMVLDTCOUSZSHN-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CC
InChIKey: QWXOVSHMPIHALD-MZVPSUPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.65, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: DFRNCUZGNQUXJF-PNJTZDNJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 526.76, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIKey: PIVOGTGNMOQWGA-KEMZAILVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.7, ALogP 4.65, HBA 6, HBD 3, PSA 96.22, QED 0.25
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: PWDFUTZVBZEMCB-QVQRBMDDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.73, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: GTLJMMKTTKGGNF-CUVOYVCNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.68, ALogP 5.91, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3ncn(-c4ccc5nc(CN6CCOCC6)ccc5c4)c(=O)c3s2)cc1
InChIKey: WBOXTZAPRORPKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.66, ALogP 5.79, HBA 7, HBD 0, PSA 60.25, QED 0.31
Compound (SMILES): CN(C)CC1CNc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIKey: KSKTVNDBBQXHSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.97, ALogP 4.5, HBA 7, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1
InChIKey: KGHHVSJZWGWWDG-JOCHJYFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain (1060 to 1620 residues) expressed in sf9 cells using H-ARDIYRASFFRKGGCAMLPVK-CONH2 peptide as substrate after 1 hr in presence of [gamma-33ATP] by top count analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.54, ALogP 1.99, HBA 6, HBD 3, PSA 104.8, QED 0.54
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1cscc1-c1ccccc1
InChIKey: WHBGQMUVLIUNQW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 174.27, ALogP 3.72, HBA 1, HBD 0, PSA 0, QED 0.62
Compound (SMILES): c1ccc(-c2ccsc2)cc1
InChIKey: ZDQZVKVIYAPRON-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 160.24, ALogP 3.42, HBA 1, HBD 0, PSA 0, QED 0.6