lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-FERBBOLQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-GMUIIQOCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): COCc1nc(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1
InChIKey: SPCSFCKHCIOCTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.58, ALogP 3.09, HBA 11, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: LUCCLRBBVBPHOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 3.08, HBA 9, HBD 1, PSA 120.58, QED 0.41
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AYBBBAJBBDEEQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.54, ALogP 3.55, HBA 9, HBD 1, PSA 128.79, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1
InChIKey: MRDYEAJRUPFRFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)s4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KICDUIMXMCSVGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4csc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ZVCMQZNPBWGCEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FQMDPZWWVSRDFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.59, ALogP 4.15, HBA 9, HBD 1, PSA 142.2, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cnc(O)nc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: YIDRPJAESDFDSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.57, ALogP 3.06, HBA 10, HBD 2, PSA 148.77, QED 0.36
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YRZWSLXIHSDILJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.68, ALogP 5.25, HBA 8, HBD 1, PSA 120.44, QED 0.25
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: COBUMZLYZWRZDS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.66, ALogP 4.95, HBA 8, HBD 2, PSA 131.44, QED 0.27
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: WOFLYJYTODVGLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.7, ALogP 4.4, HBA 9, HBD 1, PSA 115.23, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YEDDTSUKSZDINS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 616.68, ALogP 4.55, HBA 8, HBD 2, PSA 140.41, QED 0.25
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CHHBYJXILWRZEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5[nH]ncc5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5nc[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: OLZGEKRJAPMKEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: GZOBVYAVRWIDTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.67, ALogP 5.17, HBA 9, HBD 1, PSA 115.65, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.63, ALogP 4.74, HBA 8, HBD 0, PSA 115.55, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DYPIWIAOPDZEOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.65, ALogP 3.96, HBA 8, HBD 1, PSA 134.85, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
InChIKey: MRIBBXXALNMJDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 591.67, ALogP 4.22, HBA 8, HBD 1, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.7, ALogP 4.57, HBA 8, HBD 0, PSA 112.07, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: VLBBPWTZWIHQLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 1, PSA 141.95, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: BQVRVXOKDOEPNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.64, ALogP 4.27, HBA 9, HBD 1, PSA 141.95, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(O)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: ZOSVRRQXIOFCKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 2, PSA 152.95, QED 0.32
Compound (SMILES): Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: AEFKPNYWNAAZGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(C(F)(F)F)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: CVJHUBCBROARAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.63, ALogP 5.88, HBA 7, HBD 1, PSA 119.83, QED 0.26
Compound (SMILES): Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIKey: AJOUEHBWWNCZHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): COc1nccnc1N1C(=O)N(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)C(=O)C12CCN(Cc1ncccc1C)CC2
InChIKey: KXZUNTUEDNVFLH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: NYAAHHZTIZKYSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ncccn1
InChIKey: CHORIEKBRNXNSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: MTFKYKNIAONGHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIKey: KWJTYPOQTXWLHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: SSVPMKGPRCBPJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1
InChIKey: ROQKQYJTPICBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: FUMRJGBEMSCDNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: ITCTUKOBYWLACJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincubated for 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.23, ALogP 4.06, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIKey: ZUDZDQKQVGCTJF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): COCc1nc(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1
InChIKey: SPCSFCKHCIOCTM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.58, ALogP 3.09, HBA 11, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: LUCCLRBBVBPHOH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 3.08, HBA 9, HBD 1, PSA 120.58, QED 0.41
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AYBBBAJBBDEEQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.54, ALogP 3.55, HBA 9, HBD 1, PSA 128.79, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1
InChIKey: MRDYEAJRUPFRFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)s4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KICDUIMXMCSVGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4csc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ZVCMQZNPBWGCEG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FQMDPZWWVSRDFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.59, ALogP 4.15, HBA 9, HBD 1, PSA 142.2, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cnc(O)nc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: YIDRPJAESDFDSG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.57, ALogP 3.06, HBA 10, HBD 2, PSA 148.77, QED 0.36
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YRZWSLXIHSDILJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.68, ALogP 5.25, HBA 8, HBD 1, PSA 120.44, QED 0.25
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: COBUMZLYZWRZDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.66, ALogP 4.95, HBA 8, HBD 2, PSA 131.44, QED 0.27
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: WOFLYJYTODVGLV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.7, ALogP 4.4, HBA 9, HBD 1, PSA 115.23, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YEDDTSUKSZDINS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 616.68, ALogP 4.55, HBA 8, HBD 2, PSA 140.41, QED 0.25
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CHHBYJXILWRZEG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5[nH]ncc5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5nc[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: OLZGEKRJAPMKEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: GZOBVYAVRWIDTA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.67, ALogP 5.17, HBA 9, HBD 1, PSA 115.65, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.63, ALogP 4.74, HBA 8, HBD 0, PSA 115.55, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DYPIWIAOPDZEOO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.65, ALogP 3.96, HBA 8, HBD 1, PSA 134.85, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
InChIKey: MRIBBXXALNMJDD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 591.67, ALogP 4.22, HBA 8, HBD 1, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.7, ALogP 4.57, HBA 8, HBD 0, PSA 112.07, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: VLBBPWTZWIHQLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 1, PSA 141.95, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: BQVRVXOKDOEPNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.64, ALogP 4.27, HBA 9, HBD 1, PSA 141.95, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(O)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: ZOSVRRQXIOFCKF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 2, PSA 152.95, QED 0.32
Compound (SMILES): Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: AEFKPNYWNAAZGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(C(F)(F)F)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: CVJHUBCBROARAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.63, ALogP 5.88, HBA 7, HBD 1, PSA 119.83, QED 0.26
Compound (SMILES): Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIKey: AJOUEHBWWNCZHX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: NYAAHHZTIZKYSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ncccn1
InChIKey: CHORIEKBRNXNSE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: MTFKYKNIAONGHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIKey: KWJTYPOQTXWLHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: SSVPMKGPRCBPJY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1
InChIKey: ROQKQYJTPICBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: FUMRJGBEMSCDNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincubated for 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIKey: ZUDZDQKQVGCTJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincubated for 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human MINK1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL at 1 uM
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in pH-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 9718.5 nM (pChEMBL 5.010000228881836)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67