lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NC1CCC1
InChIKey: HYDCKBALLZODFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.38, ALogP 4.75, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): CC(C)CNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GDZZEHNKZPMFJP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.96, ALogP 3.93, HBA 6, HBD 2, PSA 75.72, QED 0.67
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2CCc1ccccc1
InChIKey: JWQJFIYNWTXHAC-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 453.59, ALogP 6.51, HBA 3, HBD 2, PSA 63.13, QED 0.33
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1c(F)cccc1F
InChIKey: CUZVAOYDRIKVKE-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.54, ALogP 6.59, HBA 3, HBD 2, PSA 63.13, QED 0.33
Compound (SMILES): COc1ccc(NS(C)(=O)=O)c(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: HNDQDHFOQGYBFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.98, ALogP 3.11, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)NC(C)C)c(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: YORQKKJBGIZEOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.99, ALogP 4.27, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(Cl)cnc3NCC(C)C)CC2)cc1F
InChIKey: NSEXQYXQGOAKST-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.97, ALogP 4.35, HBA 5, HBD 2, PSA 66.49, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCC1CC1
InChIKey: UGKUJFAPSZYHAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.95, ALogP 3.68, HBA 6, HBD 2, PSA 75.72, QED 0.68
Compound (SMILES): CCCCCCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ICYRWCYRSMHXGS-KLKKBBNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.66, ALogP 5.73, HBA 8, HBD 0, PSA 109.11, QED 0.21
Compound (SMILES): COc1ccc(NCC2CC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: MHRMHXVXRNSIPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.54, ALogP 3.64, HBA 6, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(NCC2CCCCC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: FACXCSYTDSUMIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.62, ALogP 4.81, HBA 6, HBD 2, PSA 72.06, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCC1CC1
InChIKey: YMEAFQIEZPMXHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.38, ALogP 4.6, HBA 4, HBD 2, PSA 57.26, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCc1ccco1
InChIKey: CBNHBNWNTKQCFT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.38, ALogP 4.99, HBA 5, HBD 2, PSA 70.4, QED 0.52
Compound (SMILES): C#CCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UWSICUIGOZGQKL-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.28
Compound (SMILES): C#CCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LICPHDKHCZLRDM-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.55, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.26
Compound (SMILES): COc1ccc(NCC2CCOC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: MZEFPTGQCBVZSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.57, ALogP 3.27, HBA 7, HBD 2, PSA 81.29, QED 0.62
Compound (SMILES): COc1ccc(CNc2ncc(Cl)cc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FPDUAIUNJYJJTC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465, ALogP 4.75, HBA 5, HBD 2, PSA 66.49, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1ncc[nH]1
InChIKey: ZUGBEEFYJHPTMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.95, ALogP 3.19, HBA 7, HBD 3, PSA 104.4, QED 0.49
Compound (SMILES): C#CCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: LICPHDKHCZLRDM-QTEOLWBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.55, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.26
Compound (SMILES): C=CCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OTWKKJNTWKAFIL-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): COc1ccc(NCc2cncnc2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: TXMNJORWSRBZPA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.55, ALogP 3.22, HBA 8, HBD 2, PSA 97.84, QED 0.51
Compound (SMILES): Oc1ccc(-c2cn(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)cc1
InChIKey: QMBKCXICBFNDDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human cyclooxygenase-1 evaluated by enzyme linked immunosorbent assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 344.37, ALogP 4.32, HBA 5, HBD 3, PSA 78.51, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1c[nH]cn1
InChIKey: FHPVJZFHHRUENR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.95, ALogP 3.19, HBA 7, HBD 3, PSA 104.4, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: QVVBEGSRBOZGJL-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.57, ALogP 4.57, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): COc1ccc(NCc2ncc[nH]2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: SAHYNHFAOFTPKF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.54, ALogP 3.15, HBA 7, HBD 3, PSA 100.74, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1cscn1
InChIKey: RGUHVPHGUPECBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486, ALogP 3.93, HBA 8, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1nccs1
InChIKey: DRKRJLHXAWZXGK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486, ALogP 3.93, HBA 8, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): COCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZTGLIBVUDOWBIV-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 99.6 nM (pChEMBL 7)
Descriptors: MW 462.5, ALogP 2.97, HBA 9, HBD 0, PSA 118.34, QED 0.37
Compound (SMILES): COCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: ZTGLIBVUDOWBIV-JJKFDYOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.5, ALogP 2.97, HBA 9, HBD 0, PSA 118.34, QED 0.37
Compound (SMILES): COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: ACSHHJKLILVPFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.54, ALogP 3.15, HBA 7, HBD 3, PSA 100.74, QED 0.47
Compound (SMILES): CC(C)OCCNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: RWCFUFFRGAMLIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.99, ALogP 3.7, HBA 7, HBD 2, PSA 84.95, QED 0.54
Compound (SMILES): CC(C)OCCCNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SCUVURVRWNDOGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.02, ALogP 4.09, HBA 7, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RXXRBQRENQGLOZ-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.58, ALogP 4.14, HBA 7, HBD 1, PSA 111.91, QED 0.61
Compound (SMILES): COc1ccc(NCc2cncn2C)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: WANRDDNBDWTNAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.57, ALogP 3.16, HBA 8, HBD 2, PSA 89.88, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC[C@H]1CCCO1
InChIKey: WFIGTTZMJQKLBS-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.97, ALogP 3.45, HBA 7, HBD 2, PSA 84.95, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: IPENZWWLBYJXCB-KLKKBBNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.61, ALogP 4.19, HBA 7, HBD 1, PSA 111.91, QED 0.57
Compound (SMILES): COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: WJTFHIFZYXHLNQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.59, ALogP 4.58, HBA 5, HBD 3, PSA 82.28, QED 0.35
Compound (SMILES): CC(C)OCCNc1ncc(-c2cccs2)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SGVMBLIBPTWPGF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.67, ALogP 4.77, HBA 8, HBD 2, PSA 84.95, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KPJQOCLBXYZCHB-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 2.86, HBA 8, HBD 1, PSA 135.7, QED 0.51
Compound (SMILES): COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ncccc4c3)CC2)c1
InChIKey: DKZLAZLZOMKUAS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.58, ALogP 3.97, HBA 6, HBD 3, PSA 95.17, QED 0.36
Compound (SMILES): CC(C)OCCNc1ncc(-c2ccncc2)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VUKJLBVYYGLZME-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.63, ALogP 4.1, HBA 8, HBD 2, PSA 97.84, QED 0.39
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIKey: WULANLUZKHNQDM-FOFPODMLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 641.72, ALogP -0.42, HBA 11, HBD 4, PSA 215.61, QED 0.09
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIKey: MKERJJZKBWWPNQ-SLMSEZJQSA-L
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 613.67, ALogP -0.6, HBA 9, HBD 6, PSA 237.61, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC
InChIKey: RKHHNIQROYTCBS-NWXPOXQNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 669.77, ALogP 0.36, HBA 11, HBD 4, PSA 215.61, QED 0.08
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIKey: LKSDDSPIXAZZGI-DGIJMYHGSA-L
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 627.69, ALogP -0.21, HBA 9, HBD 6, PSA 237.61, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIKey: AQTCVTGNLCTTDJ-RHHNHKTJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 625.76, ALogP 1.06, HBA 9, HBD 4, PSA 189.31, QED 0.14
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC.[Li+]
InChIKey: KZPDTGMTMBGOJH-CAUZZHAYSA-M
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 611.74, ALogP 0.97, HBA 8, HBD 5, PSA 200.31, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CQDJIIXNDSGOQR-AZJXCBEJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 625.77, ALogP -0.55, HBA 9, HBD 6, PSA 232.12, QED 0.08
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCCC(=O)O)C(N)=O
InChIKey: XHBOCHUAGVUNEN-FOFPODMLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 640.74, ALogP -0.42, HBA 9, HBD 6, PSA 243.4, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](COCc1ccccc1)C(N)=O
InChIKey: QVQDXFOOGOEFOD-LYHPAYDUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 674.8, ALogP 0.54, HBA 9, HBD 5, PSA 215.33, QED 0.13
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)(C)C
InChIKey: BHQWWTFTOGAXFO-RAYMSVHGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 610.75, ALogP 0.37, HBA 8, HBD 5, PSA 206.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1
InChIKey: IYQLFUUOCVSVEW-NABAOSCDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 636.79, ALogP 0.9, HBA 8, HBD 5, PSA 206.1, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GWYOCLYFZNGOOY-AZJXCBEJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 610.75, ALogP 0.37, HBA 8, HBD 5, PSA 206.1, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZDSSQGFLJDUTKU-JXXSUMLHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 650.82, ALogP 1.29, HBA 8, HBD 5, PSA 206.1, QED 0.14
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: AWKZNRJNQLQRQQ-LYHPAYDUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 658.8, ALogP 0.96, HBA 8, HBD 5, PSA 206.1, QED 0.14
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: YCKPKQXRQQMHGW-NLDQBLENSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 694.83, ALogP 1.72, HBA 8, HBD 5, PSA 206.1, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WRCGAPGUKAQBHM-JXXSUMLHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 644.77, ALogP 0.57, HBA 8, HBD 5, PSA 206.1, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: BCESAFNBYNWBIH-NABAOSCDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 630.74, ALogP 0.7, HBA 8, HBD 5, PSA 206.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: DYOHVYXXZTWQRG-ILXHYJSTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 670.81, ALogP 1.62, HBA 8, HBD 5, PSA 206.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(N)=O
InChIKey: LRQIHHYBLDMHIX-LYHPAYDUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 696.89, ALogP 1.6, HBA 9, HBD 6, PSA 224.12, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: WONWAPXHJVPVKM-NWXPOXQNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 668.79, ALogP 0.26, HBA 9, HBD 7, PSA 252.19, QED 0.09
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: VEYKAQHNVQSMEK-OOWXYQDFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 794.99, ALogP 3.04, HBA 10, HBD 6, PSA 238.64, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCNCC1
InChIKey: POPPWPDOLPQWGI-ILXHYJSTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 694.87, ALogP 1.39, HBA 9, HBD 7, PSA 221.13, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HCSNCGDKWJLMMB-UASABWJQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 652.83, ALogP 1.44, HBA 8, HBD 6, PSA 214.89, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(N)=O
InChIKey: AMZVJVVJPNSWAD-LYHPAYDUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 666.86, ALogP 1.98, HBA 8, HBD 6, PSA 214.89, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCCC1
InChIKey: YJMIQFUZBHCYMC-ILXHYJSTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 679.86, ALogP 2.58, HBA 8, HBD 6, PSA 209.1, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: CSOCTFLGSKTNFD-ZLMDOPAYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 686.85, ALogP 2.16, HBA 8, HBD 6, PSA 214.89, QED 0.12
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: PHHWHAUDBBQYMR-HQTXQMFDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 743.94, ALogP 4.02, HBA 9, HBD 5, PSA 198.1, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: HMKALQXHYLSSFL-ZLMDOPAYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 687.83, ALogP 2.76, HBA 8, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIKey: GVJGDZVRCYUEOP-WTAXSVPBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 777.96, ALogP 4.56, HBA 9, HBD 5, PSA 198.1, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: WGCZAVPFJOOJIT-ILXHYJSTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 687.83, ALogP 2.9, HBA 8, HBD 6, PSA 209.1, QED 0.13
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIKey: DXBIMOUGPNBXPJ-XICMLOBYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 627.78, ALogP 2.74, HBA 7, HBD 4, PSA 163.01, QED 0.24
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIKey: MEZXDYQEWYAFNS-KKGVWULHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 serine protease in continuous spectrophotometric assay
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 643.83, ALogP 3.28, HBA 7, HBD 5, PSA 171.8, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCCO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CXHYOMSAYWUVHI-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 1.94, HBA 8, HBD 2, PSA 132.14, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HUQGTFWUSCBZGA-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.52, ALogP 3.11, HBA 7, HBD 1, PSA 111.91, QED 0.69
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1NCc1c[nH]cn1
InChIKey: ZQLPWMOMHXDEQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.51, ALogP 3.14, HBA 6, HBD 3, PSA 91.51, QED 0.53
Compound (SMILES): CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(Cl)ccc3NCc3c[nH]cn3)CC2)cc1
InChIKey: SKAZPBWHNNXIKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.99, ALogP 4.27, HBA 5, HBD 3, PSA 90.12, QED 0.43
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NC3CCCCC3)cnc2n1
InChIKey: WDOGTDLSUBIDBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.64, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NCc3ccccc3)cnc2n1
InChIKey: JOECIIRHZUATDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.5, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(=O)O)cc1)n2Cc1ccccc1F
InChIKey: UFBZYOGTDHEOJB-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.56, ALogP 6.15, HBA 4, HBD 3, PSA 100.43, QED 0.28
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: JEXLPLDYRYUENX-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.65, ALogP 6.42, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: PXRKUDZYCJZQBB-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.65, ALogP 6.72, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(Nc2cccnc2)CC1
InChIKey: BARKOPROXAJBFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 275.36, ALogP 3.42, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: IOIBVLAFLPJENL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 284.36, ALogP 3, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): C(#Cc1ccccn1)C1=CCNCC1
InChIKey: UZNRTXNWHDCSNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 184.24, ALogP 1.35, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: TVYCDYDWZLPFMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.76, ALogP 2.5, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: WNFUASCGEDHFRX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.31, ALogP 1.85, HBA 5, HBD 3, PSA 101.13, QED 0.68
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(N)cn1)n2Cc1ccccc1F
InChIKey: XQKWPWJJOXWDPM-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.55, ALogP 5.43, HBA 5, HBD 3, PSA 102.04, QED 0.35
Compound (SMILES): CC(CNC(=O)[C@@]1(C)CCC[C@]2(C)c3ccccc3CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIKey: FCQLLWXAPLXYQV-HQMADOEBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.65, ALogP 6.82, HBA 1, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: ZJPIFOVRFHBVNC-KZQOYIJHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Oc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: VTXFDYQINNVIHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.35, ALogP 3.26, HBA 3, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: DMSBEPZHOCQFNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.38, ALogP 3.4, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: CODBRTKMDJIHRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.43, ALogP 2.6, HBA 3, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: LAHRBSNIYBRZLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 2.22, HBA 5, HBD 3, PSA 104.21, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(O)ccc2c1O
InChIKey: DWGQFJRSIFPKJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 1.97, HBA 5, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(N)nc1)n2Cc1ccccc1F
InChIKey: DZEOMTBCOWVOCO-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.55, ALogP 5.43, HBA 5, HBD 3, PSA 102.04, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIKey: CCSHKPDMPXAKFW-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 592.74, ALogP 7, HBA 5, HBD 3, PSA 109.3, QED 0.17
Compound (SMILES): C[C@]1(C(=O)N2CCC3(C=Cc4ccccc43)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: YOBSSBAJFVWQAA-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.62, ALogP 6.28, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): C[C@]1(C(=O)N2CCCC(c3ccccc3)C2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: KCTVTEAWWHOHNZ-MYKDWEDJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)c1
InChIKey: ULGOEAHHQNZHTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 338.43, ALogP 2.76, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)cc1
InChIKey: GJRYMBBDUMASOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.43, ALogP 2.76, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(Cl)ccc2c1O
InChIKey: VNGHXOZGXJAGKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.74, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(Br)ccc2c1O
InChIKey: DQOVJFGLWVQOBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 5319 nM (pChEMBL 5.269999980926514)
Descriptors: MW 358.19, ALogP 3.03, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(Cl)nc1)n2Cc1ccccc1F
InChIKey: JHKWHKDEMRPRGE-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.98, ALogP 6.5, HBA 4, HBD 2, PSA 76.02, QED 0.3
Compound (SMILES): C[C@]1(C(=O)NC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: IEPOYBLCAUUPJP-GDCRIOODSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.61, ALogP 5.56, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: RFGMOPNIYZVCFS-ZJGIAAPESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.63, ALogP 6.24, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: HMEVLPUHGYITTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 403.3, ALogP 3.22, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1
InChIKey: QRUPNIJLOWMQBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(NCCc3ccccc3)ccc2c1O
InChIKey: NYRZWCQSTPHTJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.47, ALogP 3.92, HBA 5, HBD 3, PSA 87.14, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(NC3CCCCC3)ccc2c1O
InChIKey: QZEQWMKPDQWQPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.01, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cn1
InChIKey: AQTNBSHPORBKRQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.59, ALogP 5.81, HBA 5, HBD 3, PSA 105.12, QED 0.29
Compound (SMILES): C[C@]1(C(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: FYECAKXFUFMVEN-RRWSZUJYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.62, ALogP 6.44, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)cnc2n1
InChIKey: ZHONSKVMKNREJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.75, ALogP 4.18, HBA 2, HBD 0, PSA 25.78, QED 0.7