lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCOc1cccnc1)C(C)C
InChIKey: NPHMOOZIRDEOJB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.33, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): Oc1cccc(OC[C@@H]2CC3CCN2CC3)c1
InChIKey: HSTBEKFBYFHTES-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nicotinic acetylcholine receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 233.31, ALogP 2.26, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@@H]2CC3CCN2CC3)c1
InChIKey: XQZOCCXVRTXGTP-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nicotinic acetylcholine receptor (unknown origin)
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 262.31, ALogP 2.46, HBA 4, HBD 0, PSA 55.61, QED 0.62
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: QQVODEDJDRXHCO-VDWUQFQWSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: QQVODEDJDRXHCO-OVAHNPOGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[S+](C)C[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QKVBVXCOSXKABM-POCMBTLOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[S+](C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QKVBVXCOSXKABM-JUOYHRLASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[N+](C)(C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1.[I-]
InChIKey: QPRDZNMOWOEQRF-LSOSREPGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1.[I-]
InChIKey: QPRDZNMOWOEQRF-FFPCIGOZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CN(C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: FLCBTCZLMGSCRA-BQGZAEEGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: FLCBTCZLMGSCRA-HPGRIBHPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): C[S+](C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QQOPEXWGDDJPPJ-BQGZAEEGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): C[S+](C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QQOPEXWGDDJPPJ-HPGRIBHPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)[nH]1
InChIKey: CBZWBJNQILAVLW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.5957 nM (pChEMBL 9.220000267028809)
Descriptors: MW 353.81, ALogP 2.21, HBA 6, HBD 2, PSA 93.31, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]c(CC)nc1Cl
InChIKey: TXBFIMGGMYBORG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.1581 nM (pChEMBL 9.800000190734863)
Descriptors: MW 381.86, ALogP 2.99, HBA 6, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1[nH]c(CC)nc1Cl
InChIKey: FSKBWIRISDKKEP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 409.91, ALogP 3.77, HBA 6, HBD 2, PSA 93.31, QED 0.63
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)[nH]1
InChIKey: SERZMIBFWOLERQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.7482 nM (pChEMBL 9.130000114440918)
Descriptors: MW 409.91, ALogP 3.76, HBA 6, HBD 2, PSA 93.31, QED 0.69
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)[nH]1
InChIKey: LJILYATXUDXMDR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 2.642 nM (pChEMBL 8.579999923706055)
Descriptors: MW 437.97, ALogP 4.26, HBA 6, HBD 2, PSA 93.31, QED 0.59
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)[nH]1
InChIKey: BCQJXPFAFQSNHF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 437.97, ALogP 4.54, HBA 6, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC3CCCC3)=C(C)NC(C)=C2C(=O)OC2CCCC2)[nH]1
InChIKey: IXTSDYBYXLMNIS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.2118 nM (pChEMBL 9.670000076293945)
Descriptors: MW 461.99, ALogP 4.83, HBA 6, HBD 2, PSA 93.31, QED 0.59
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC3CCCCC3)=C(C)NC(C)=C2C(=O)OC2CCCCC2)[nH]1
InChIKey: GCUHVGJLOATSCT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.1321 nM (pChEMBL 9.880000114440918)
Descriptors: MW 490.04, ALogP 5.61, HBA 6, HBD 2, PSA 93.31, QED 0.5
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OCCCc3ccccc3)=C(C)NC(C)=C2C(=O)OCCCc2ccccc2)[nH]1
InChIKey: VRYJJKQSNCNWMK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.06683 nM (pChEMBL 10.180000305175781)
Descriptors: MW 562.11, ALogP 6.21, HBA 6, HBD 2, PSA 93.31, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]c(CC)nc1Cl
InChIKey: UZJCXNPNICABCP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 2.018 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.83, ALogP 2.6, HBA 6, HBD 2, PSA 93.31, QED 0.78
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]c(CC)nc1Cl
InChIKey: CEGVXTFEULDOLA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.1459 nM (pChEMBL 9.84000015258789)
Descriptors: MW 381.86, ALogP 2.99, HBA 6, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC(C)C)[nH]1
InChIKey: AOLAQDUHDBFMAT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.4875 nM (pChEMBL 9.3100004196167)
Descriptors: MW 381.86, ALogP 2.98, HBA 6, HBD 2, PSA 93.31, QED 0.76
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC(C)(C)C)[nH]1
InChIKey: MMRKDIJEBXWECN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 50.82 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.89, ALogP 3.38, HBA 6, HBD 2, PSA 93.31, QED 0.76
Compound (SMILES): CCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCc2ccccc2)[nH]1
InChIKey: DACSMGZMYHSVSW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 429.9, ALogP 3.78, HBA 6, HBD 2, PSA 93.31, QED 0.68
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]c(CC)nc1Cl
InChIKey: HSUSRPPQUJSMEU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.5433 nM (pChEMBL 9.270000457763672)
Descriptors: MW 395.89, ALogP 3.38, HBA 6, HBD 2, PSA 93.31, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1[nH]c(CC)nc1Cl
InChIKey: HMSCCUBVPVXWCT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.5636 nM (pChEMBL 9.25)
Descriptors: MW 395.89, ALogP 3.38, HBA 6, HBD 2, PSA 93.31, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1[nH]c(CC)nc1Cl
InChIKey: UMPXFZOBQJEXEV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 99.77 nM (pChEMBL 7)
Descriptors: MW 409.91, ALogP 3.77, HBA 6, HBD 2, PSA 93.31, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCCC2)C1c1[nH]c(CC)nc1Cl
InChIKey: RHQCRQWHKLXWGE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 1.069 nM (pChEMBL 8.970000267028809)
Descriptors: MW 449.98, ALogP 4.55, HBA 6, HBD 2, PSA 93.31, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1[nH]c(CC)nc1Cl
InChIKey: FQXBWKQCXFBBLO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 2.661 nM (pChEMBL 8.569999694824219)
Descriptors: MW 443.93, ALogP 4.17, HBA 6, HBD 2, PSA 93.31, QED 0.62
Compound (SMILES): CCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: ABZONQSYSVGCDW-NLFFAJNJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 584.76, ALogP 4.53, HBA 7, HBD 4, PSA 123.76, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc(N)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: IOUCCQZDNTVKOP-QGUHJXFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Intrinsic activity at kappa opioid receptor in Oryctolagus cuniculus (rabbit) vas deferens assessed as inhibition of electrically evoked contraction after 15 min in presence of nor-BNI
Measurement: Kd = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 430.55, ALogP 3.67, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4c4cccc(N)c4)[C@@H](C2)N(C)CC[C@]315
InChIKey: DYAQNGNYEWYVDT-QGUHJXFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells after 30 min by liquid scintillation counting
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.55, ALogP 3.67, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4c4ccccc4N)[C@@H](C2)N(C)CC[C@]315
InChIKey: ARUMQWOKVRINKP-CEXGGRCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells after 30 min by liquid scintillation counting
Measurement: Ki = 9910 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 3.67, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): COc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34
InChIKey: HJDSQISQUWFNIG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.22, ALogP 1.62, HBA 8, HBD 3, PSA 130.34, QED 0.27
Compound (SMILES): O=C(O)C1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O
InChIKey: APOYITXPNFORST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.2, ALogP 0.35, HBA 7, HBD 4, PSA 145.27, QED 0.43
Compound (SMILES): CCOC(=O)C1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O
InChIKey: HJXJFWMRDBPCQA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.25, ALogP 0.83, HBA 8, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): CCCC/C=C/CCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: RHMRJVIUKBJDDR-BQYQJAHWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 376.54, ALogP 5.83, HBA 4, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): CC(=O)C[C@@]1(O)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(C)cccc3c21
InChIKey: WQYKPUPMMFGHQW-QKVFXAPYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.39, ALogP 3.28, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC(=O)C[C@@]1(O)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(c21)CCCC3(C)C
InChIKey: KZLPKGGMSDHTRS-YTEVENLXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.45, ALogP 3.43, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: SNKFFCBZYFGCQN-ZQDRKSDISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 718.62, ALogP 3.33, HBA 14, HBD 9, PSA 278.04, QED 0.06
Compound (SMILES): O=C(/C=C/c1ccc(O[C@@H](C(=O)O)[C@@H](O)c2ccc(O)c(O)c2)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: AZOCLKLJIKZOLF-MUMKFUQRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 556.48, ALogP 2.03, HBA 11, HBD 8, PSA 231.51, QED 0.1
Compound (SMILES): O=CC(O)C(O)(Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1O)C(O)C(O)CO
InChIKey: PXMXEJVPQHZLQW-ORXJEPPGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 538.46, ALogP -1.6, HBA 13, HBD 9, PSA 251.74, QED 0.05
Compound (SMILES): C=C(C)[C@@H]1CC=C(COC2OC(CO)[C@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: YUTAFQVKXLDYFG-CKGOBZJJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 314.38, ALogP 0.11, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): C=C(C)[C@@H]1CC=C(COC2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIKey: YUTAFQVKXLDYFG-SKPCADKXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 314.38, ALogP 0.11, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1C[C@]2(CO)C3CC[C@@]4(C)C(C(=O)CC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C2CC(C)(C)CC[C@@]21C
InChIKey: LGNUPYROIAIKBW-YATYITSHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 514.75, ALogP 6.15, HBA 5, HBD 1, PSA 80.67, QED 0.35
Compound (SMILES): CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@](C)(C(=O)O)C[C@@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIKey: JTBGJQZJEYVBJZ-FQJCHIKFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CN/C(=N\C#N)NCCCc1c[nH]cn1
InChIKey: CXTGREPICTYOGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity to histamine H3 receptor in Cavia porcellus (guinea pig) ileum
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.25, ALogP -0.01, HBA 3, HBD 3, PSA 88.89, QED 0.28
Compound (SMILES): CN/C(=N\C#N)NCCSCc1ccccc1
InChIKey: CQPTUBGNXOOYLY-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 1.57, HBA 3, HBD 2, PSA 60.21, QED 0.36
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(O)c(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMYZRVLKUGNGNJ-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at Homo sapiens (human) adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.36, ALogP 0.68, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21
InChIKey: LESLGDYUXNSVSS-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at Homo sapiens (human) adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.35, ALogP 0.01, HBA 9, HBD 3, PSA 114.55, QED 0.7
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LHLHERBXLSFPSR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.42, ALogP 1.58, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: JFKICRWUTXILFU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 337.44, ALogP 1.97, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)C(F)(F)F
InChIKey: MSFPOPRWJNALHO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.36, ALogP 2.08, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)c1ccccc1
InChIKey: OISWPUOQBBLOJT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 2.61, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): COC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: SKIFWSIWIPBYDH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 289.34, ALogP 1.99, HBA 5, HBD 3, PSA 82.95, QED 0.73
Compound (SMILES): NC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: APLBXNTUJJLJDD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 274.32, ALogP 1.3, HBA 4, HBD 4, PSA 99.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1NS(C)(=O)=O)CCCC2C1=NCCN1
InChIKey: FFEGDIRNHJDART-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 323.42, ALogP 1.49, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): CN(c1c(O)ccc2c1CCCC2C1=NCCN1)S(C)(=O)=O
InChIKey: IQEFAMIOKAKDBC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 323.42, ALogP 1.21, HBA 5, HBD 2, PSA 82, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: IRSFNAANHUHAKL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 504.61, ALogP 5.15, HBA 6, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(CC(=O)O)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: IDINHRPVYGDPHV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 549.56, ALogP 2.27, HBA 8, HBD 3, PSA 167.02, QED 0.3
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12
InChIKey: RXNZJEAMURXNLG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 536.56, ALogP 3.56, HBA 8, HBD 2, PSA 133.16, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12
InChIKey: RXNZJEAMURXNLG-VWLOTQADSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 536.56, ALogP 3.56, HBA 8, HBD 2, PSA 133.16, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12
InChIKey: PGAMLYVKCIXYNX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.58, ALogP 3.35, HBA 8, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12
InChIKey: PGAMLYVKCIXYNX-SANMLTNESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: Ki = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.58, ALogP 3.35, HBA 8, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1
InChIKey: ZJAICLYAYAWLME-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.55, ALogP 3.34, HBA 7, HBD 2, PSA 106.86, QED 0.43
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(Cl)ccc12
InChIKey: FDVBFLHJYUCEKU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527, ALogP 4.51, HBA 7, HBD 1, PSA 95.86, QED 0.4
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(F)ccc12
InChIKey: ZLSUWQHIYSFEQP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 510.54, ALogP 4, HBA 7, HBD 1, PSA 95.86, QED 0.42
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCC(O)CN1CCN(c2ccccc2)CC1
InChIKey: GHDNAOMLMMZWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Rattus norvegicus (rat) cerebral cortex by filter binding assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 0.91, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1
InChIKey: UKKLVFSCEPWYNJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 318.4, ALogP 2.76, HBA 5, HBD 2, PSA 78.76, QED 0.87
Compound (SMILES): CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1cccc(O)c1
InChIKey: LFVCHCWJLBIVBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 334.4, ALogP 2.46, HBA 6, HBD 3, PSA 98.99, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1OC
InChIKey: JYPKSMDSADPSKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.45, ALogP 2.74, HBA 7, HBD 2, PSA 97.22, QED 0.7
Compound (SMILES): CC(/C=C/c1ccccc1)=N/O
InChIKey: OGVPVEBIPIJKEJ-OHFYBLQUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.2, ALogP 2.55, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: RWZRJLFTAMZFCM-NSCUHMNNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 228.27, ALogP 4, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): Fc1ccc(/C=C/c2ccccc2F)cc1
InChIKey: KODNEMWTMWYIPG-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 216.23, ALogP 4.14, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/c2ccccc2F)cc1
InChIKey: BDKFDCFAMHRCPG-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 212.27, ALogP 4.3, HBA 0, HBD 0, PSA 0, QED 0.65
Compound (SMILES): Fc1ccc(/C=C/c2ccccc2)cc1
InChIKey: LVDRRTRBRXDRIP-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 198.24, ALogP 4, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@](C)(C(=O)O)C[C@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIKey: JTBGJQZJEYVBJZ-XZUJYMJWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC(C)c1ccc2c(c1)CCC1[C@@](C)(CO)CCC[C@]21C
InChIKey: WSKGRAGZAQRSED-FXJNCMGBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 286.46, ALogP 4.81, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): CC(C)c1ccc2c(c1)CCC1[C@@](C)(C(=O)O)CCC[C@]21C
InChIKey: NFWKVWVWBFBAOV-GQXIWKRZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.44, ALogP 4.9, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O[C@@H]1OC(COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: GXHABJFCOYOIBY-QRMRGVNTSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 482.39, ALogP -0.54, HBA 13, HBD 8, PSA 223.67, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-SSTVQROMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@](C)(CCC12)C3
InChIKey: BWXJQHJHGMZLBT-SLPXSTGGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 238.37, ALogP 2.72, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC1(C)CC2C1CC[C@@]1(C)C[C@]2(O)CC[C@@H]1O
InChIKey: SFJOMLIUSIKKRA-RPVHRHSKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.37, ALogP 2.72, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: KRZBCHWVBQOTNZ-NZACTKQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@H](C)[C@H]2O
InChIKey: FNANNZAGLCKFOL-SYTFOFBDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 418.49, ALogP 3.96, HBA 7, HBD 2, PSA 86.61, QED 0.76
Compound (SMILES): COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: ZTNYRNGTBAGYIZ-QXMHVHEDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.37, ALogP 3.52, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)cc1OC
InChIKey: BKLYUXCELDKSNE-YPKPFQOOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 384.43, ALogP 4.21, HBA 6, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): COc1cc(/C=C(/C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: OPAORDVBZRVVNQ-RNQWEJQRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.41, ALogP 4.4, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): COc1cc([C@H]2O[C@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@H]2C)ccc1O
InChIKey: GMXMKSFJQLFOSO-YLYZPZNOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.41, ALogP 4.2, HBA 5, HBD 2, PSA 68.15, QED 0.87
Compound (SMILES): CC(CCC(=O)O)N1Cc2c(cc3c(c2O)CC([C@@H](C)C(=O)O)O3)C1=O
InChIKey: UEYUGQNDRBSZRZ-XQVHRTOBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.37, ALogP 1.63, HBA 5, HBD 3, PSA 124.37, QED 0.7
Compound (SMILES): C[C@@H](C(=O)O)C1Cc2c(cc3c(c2O)CN(CC(=O)O)C3=O)O1
InChIKey: BJKOERVLRQSJPG-ZMMDDIOLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.29, ALogP 0.46, HBA 5, HBD 3, PSA 124.37, QED 0.74
Compound (SMILES): CC(C(=O)O)N1Cc2c(cc3c(c2O)CC([C@@H](C)C(=O)O)O3)C1=O
InChIKey: NMWBQDUMSFMKDB-JYHQXFQUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.31, ALogP 0.85, HBA 5, HBD 3, PSA 124.37, QED 0.74
Compound (SMILES): C[C@@H](C(=O)O)C1Cc2c(cc3c(c2O)C(=O)NC3=O)O1
InChIKey: RVAJKUWZAXLXGY-AWGJQOPUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 277.23, ALogP 0.3, HBA 5, HBD 3, PSA 112.93, QED 0.67
Compound (SMILES): C[C@@H](C(=O)O)C1Cc2c(cc3c(c2O)C(=O)N(CC(=O)O)C3=O)O1
InChIKey: STECRJVPIXRLSR-RUQIKYNFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.27, ALogP 0.1, HBA 6, HBD 3, PSA 141.44, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)c2cc3c(c(O)c2C1=O)CC([C@@H](C)C(=O)O)O3
InChIKey: VQOAQUIDELNUAB-ZZCQVLGYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.3, ALogP 0.49, HBA 6, HBD 3, PSA 141.44, QED 0.67
Compound (SMILES): CC(=O)C1=C(O)C2=CO[C@H](C)[C@@H](C)C2=C(C)C1=O
InChIKey: GGTDJARUNRMSJZ-HZGVNTEJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 248.28, ALogP 2.23, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COc1cc2c(c(O)c1C)COC(C)C2
InChIKey: OQMJILQCXYKZEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 208.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.69, QED 0.77
Compound (SMILES): COc1cc2c(c(OC)c1C)COC(C)C2
InChIKey: IJGNMTVHJAYUIH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 222.28, ALogP 2.47, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CNC(=O)Oc1c(C)c(OC)cc2c1COC(C)C2
InChIKey: OLWYKOUWRYMLLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 265.31, ALogP 2.18, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1cc(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2
InChIKey: KAYBDWQPUTXVIJ-HTQZYQBOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 236.27, ALogP 2.42, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=C(O)CCC1(O)OC2=CC(=O)c3c(O)cc(O)cc3C2=C1c1ccc(O)cc1
InChIKey: BQQLBLJEWDRNKI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 396.35, ALogP 2.38, HBA 7, HBD 5, PSA 144.52, QED 0.53
Compound (SMILES): O=C(O)CCC1(O)OC2=CC(=O)c3c(O)cc(O)cc3C2=C1c1ccccc1
InChIKey: AEXCWNZUQGRKDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 380.35, ALogP 2.67, HBA 6, HBD 4, PSA 124.29, QED 0.64
Compound (SMILES): O=C1C=C2OC3(O)CC(=O)c4c(O)cc(O)cc4C3=C2c2cc(O)cc(O)c21
InChIKey: XHIWSZYOSKMPEN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.31, ALogP 1.81, HBA 8, HBD 5, PSA 144.52, QED 0.47
Compound (SMILES): O=C1CC(O)C1=O
InChIKey: YNWBKXOSXCJJBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 100.07, ALogP -1.11, HBA 3, HBD 1, PSA 54.37, QED 0.39
Compound (SMILES): COC(=O)c1cc2cc3cc4cc(CC(=O)O)c(C(=O)/C=C(\O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1
InChIKey: GGEDVBUCHDZLTH-MOSHPQCFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 600.53, ALogP 4.72, HBA 11, HBD 4, PSA 190.03, QED 0.06
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(C)=O)ccc12
InChIKey: ZXSBLFBQTHAAHA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 534.59, ALogP 4.06, HBA 8, HBD 1, PSA 112.93, QED 0.36
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C#N)ccc12
InChIKey: VACPWIZSMORWDJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.56, ALogP 3.73, HBA 8, HBD 1, PSA 119.65, QED 0.41
Compound (SMILES): COCc1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIKey: PKHUJBTZRIYKHG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 536.61, ALogP 4.01, HBA 8, HBD 1, PSA 105.09, QED 0.36