lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 769.89, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 769.9, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CNC(=O)c2ccccc2)nn1
InChIKey: PKTCPLNNXNCGKY-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1ccccc1
InChIKey: KQCGNMQJSGNNRT-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 1.78, HBA 6, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by RFBA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): c1cc2cc(OC3CCCNC3)ccc2cn1
InChIKey: NVJUVAVYDGABBK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 228.29, ALogP 2.37, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): c1ccc(CN2CCC[C@H](Oc3ccc4cnccc4c3)C2)cc1
InChIKey: AKUKFSSRYRAGER-NRFANRHFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by IMAP assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): c1ccc(CN2CCC[C@@H](Oc3ccc4cnccc4c3)C2)cc1
InChIKey: AKUKFSSRYRAGER-OAQYLSRUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(O[C@@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-GFCCVEGCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNCC3)ccc12
InChIKey: SDKQIECEJUFKHI-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 258.32, ALogP 2.05, HBA 3, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCCNCC3)ccc12
InChIKey: SDKQIECEJUFKHI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 258.32, ALogP 2.05, HBA 3, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCNC3)ccc12
InChIKey: MJHLFDZNTKULCZ-NSHDSACASA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 230.27, ALogP 1.27, HBA 3, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): O=c1[nH]ccc2cc(O[C@@H]3CCNC3)ccc12
InChIKey: MJHLFDZNTKULCZ-LLVKDONJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 230.27, ALogP 1.27, HBA 3, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): Cc1c[nH]c(=O)c2ccc(O[C@H]3CCCNC3)cc12
InChIKey: OEOGSEJIWYSSJE-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 258.32, ALogP 1.97, HBA 3, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): Cc1cc2c(=O)[nH]ccc2cc1O[C@H]1CCCNC1
InChIKey: PAPAQGYVXRMLPZ-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 258.32, ALogP 1.97, HBA 3, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): N[C@H]1CC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIKey: SUSVCWSIXVRRAR-JQWIXIFHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.29, ALogP 1.79, HBA 3, HBD 2, PSA 68.11, QED 0.85
Compound (SMILES): N[C@H]1CCC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIKey: KVMDQFUADAHBKC-RYUDHWBXSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 258.32, ALogP 2.18, HBA 3, HBD 2, PSA 68.11, QED 0.87
Compound (SMILES): CCN[C@H]1CCC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIKey: FEJUGHZVLDTRTJ-KBPBESRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.37, ALogP 2.83, HBA 3, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): NC[C@@H]1CC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIKey: LANVSAIPMOBGCW-PWSUYJOCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.32, ALogP 2.03, HBA 3, HBD 2, PSA 68.11, QED 0.88
Compound (SMILES): NC[C@H]1CC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIKey: LANVSAIPMOBGCW-CMPLNLGQSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 258.32, ALogP 2.03, HBA 3, HBD 2, PSA 68.11, QED 0.88
Compound (SMILES): CCCCC1=N[C@](C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VUZVDXABWUOABD-MUUNZHRXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to angiotensin AT1 receptor in rabbit aortic rings
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 87.13, QED 0.45
Compound (SMILES): CCCCN1CC2(CN1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCC2=O
InChIKey: RBVVPETZPXUZOD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor in human PLC-PRF5 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.54, ALogP 3.28, HBA 7, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): CCCCN1CC2(CN1Cc1ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc1)C(=O)CCC2=O
InChIKey: HUGFIKPMYCAWNC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor in human PLC-PRF5 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.69, ALogP 4.22, HBA 7, HBD 1, PSA 103.86, QED 0.39
Compound (SMILES): CCCCc1nc2cc(OC)cc(C(=O)O)c2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)cc1
InChIKey: PIYCIQKRVOYHCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit thoracic aortic rings
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.61, ALogP 5.79, HBA 6, HBD 2, PSA 104.89, QED 0.25
Compound (SMILES): CCCc1nc2ccccc2n1C(F)(F)C(O)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XMQVYNKVIAGRNA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin AT2 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.49, ALogP 5.12, HBA 6, HBD 2, PSA 92.51, QED 0.35
Compound (SMILES): CCCCc1nc2ccn(CC(=O)N3CCCCC3)c(=O)c2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1F
InChIKey: SRTIJEBZPDTYRV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 713.83, ALogP 6.02, HBA 9, HBD 1, PSA 132.6, QED 0.17
Compound (SMILES): CCCCc1nc(Cl)c2n1C(c1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CC(C(=O)O)=C2
InChIKey: OLJPFLDDHJGATF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin AT2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.95, ALogP 5.19, HBA 6, HBD 2, PSA 109.58, QED 0.38
Compound (SMILES): CCCCc1nc(Cl)c2n1C(c1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CC=C2C(=O)O
InChIKey: SFHONCGPVWPLGC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin AT2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.95, ALogP 5.19, HBA 6, HBD 2, PSA 109.58, QED 0.38
Compound (SMILES): CCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIKey: KFRMPQWTKVSBDW-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Antagonist activity at angiotensin AT1 receptor in guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.47, ALogP 4.52, HBA 5, HBD 2, PSA 97.21, QED 0.43
Compound (SMILES): O=C(CCC1=CCN(CCCc2ccc3ccccc3c2)C1=O)NO
InChIKey: ZIQAJFVTKUTVEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescence assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 338.41, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-XZVFQGBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-QBYKQQEBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-OCPPCWRMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JIEBAVWMYNGZRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.99, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: RFWXEJYULOPPSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 3, HBA 6, HBD 0, PSA 67.79, QED 0.66
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: ABMLXZMBXFNUHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.46, ALogP 3, HBA 6, HBD 0, PSA 67.79, QED 0.66
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PBEASSVQRPIKIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 396.88, ALogP 3.64, HBA 5, HBD 0, PSA 58.56, QED 0.67
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AUIDTYIQTMUFJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.88, ALogP 3.64, HBA 5, HBD 0, PSA 58.56, QED 0.67
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XPULFEAVXCHIQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.43, ALogP 4.01, HBA 5, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)Nc1cccnc1
InChIKey: NPECBJIKEVXKOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 2.68, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: WDPWPIGTMQRYFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 2.99, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(C)CC1
InChIKey: OHBUNSDDNYHRPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.36, ALogP 1.42, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)N1CCN(CC)CC1
InChIKey: XPNANRXSBFFQQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 314.39, ALogP 1.81, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): C=CCN1CCN(C(=O)c2nc3ccccc3nc2OCC)CC1
InChIKey: GUBPWDMKYNLYTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.4, ALogP 1.97, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)NCCN(C)C
InChIKey: AVHOTWICIHTGOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 288.35, ALogP 1.32, HBA 5, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)NCCN(CC)CC
InChIKey: CBMRZMBQWVMLNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.41, ALogP 2.1, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LPPPTZUVTMSCND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.42, ALogP 3.48, HBA 4, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: XHZONUGEBIDMTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.13, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): C[C@@]12CCC(=O)/C(=C\NCCc3ccccc3)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: CLAIHOZXFUTXCQ-SCPXBVHZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 453.49, ALogP 3.97, HBA 6, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): CCCCCN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: JDLIURBZJWISGG-RFDVBBEPSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.48, ALogP 3.91, HBA 6, HBD 2, PSA 100.54, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: CQVVKQDJEXYNBP-RCLIWOIXSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 492.53, ALogP 3.25, HBA 8, HBD 3, PSA 138.87, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: FNZBUQICLHBVJP-UYYJKTCZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 485.58, ALogP 5.42, HBA 6, HBD 2, PSA 100.54, QED 0.32
Compound (SMILES): COC(=O)CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: KYJACYRUGWRTAE-PZVJUEDKSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 421.41, ALogP 1.9, HBA 8, HBD 2, PSA 126.84, QED 0.56
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cccc(OCc2c(-c3ccccc3)no[n+]2[O-])c1
InChIKey: STIWGCHGBRQJIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 592.56, ALogP 5.16, HBA 10, HBD 1, PSA 148.17, QED 0.17
Compound (SMILES): CC(=O)Oc1cc(OCC(=O)OCc2cccc(OCc3c(-c4ccccc4)no[n+]3[O-])c2)cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: LSCHLGLZRJDCHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 634.6, ALogP 5.37, HBA 11, HBD 0, PSA 154.24, QED 0.1
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1ccc(OCc2c(-c3ccccc3)no[n+]2[O-])cc1
InChIKey: AZMUSKQHDHCZOM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 592.56, ALogP 5.16, HBA 10, HBD 1, PSA 148.17, QED 0.17
Compound (SMILES): CC(=O)Oc1cc(OCC(=O)OCc2ccc(OCc3c(-c4ccccc4)no[n+]3[O-])cc2)cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: JQCJXYOLCNZFBS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 634.6, ALogP 5.37, HBA 11, HBD 0, PSA 154.24, QED 0.1
Compound (SMILES): CC(=O)Oc1cc(OCC(=O)OCc2c(-c3ccccc3)no[n+]2[O-])cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: YBBFTRDITKQNEC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 528.47, ALogP 3.8, HBA 10, HBD 0, PSA 145.01, QED 0.17
Compound (SMILES): O=C(OCc1ccc(O)cc1)c1cc(O)cc(O)c1
InChIKey: CKJUKCSCXAHMLO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(OCc1ccc(O)cc1)c1cc(O)ccc1O
InChIKey: QDKDNIJLWIOUON-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): O=C(OCc1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: JJJRYFPXKQHIAS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase by Lineweaver-Burk plot analysis
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(OCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: OQFLYAGQYRQJJD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 25730 nM (pChEMBL 4.590000152587891)
Descriptors: MW 276.24, ALogP 1.87, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C(OCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: JGYVUOSSCFNALC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.24, ALogP 1.87, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): O=C(OCc1cccc(O)c1)c1cc(O)cc(O)c1
InChIKey: CNYXQJNTUHVERY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(OCc1cccc(O)c1)c1cc(O)ccc1O
InChIKey: VHTKLGCXUGKDIP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): O=C(OCc1cccc(O)c1)c1ccc(O)cc1O
InChIKey: FWZUAJZPNDDOHE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(OCc1cccc(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: BMVYMSPEXMCDSP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.24, ALogP 1.87, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1O)c1cc(O)cc(O)c1
InChIKey: XPCVARTYSBHSQC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 19890 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(OCc1ccccc1O)c1cc(O)ccc1O
InChIKey: WSWOEZCHKRZJLX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): O=C(OCc1ccccc1O)c1ccc(O)cc1O
InChIKey: UBYPZJSOIUEYTF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 66230 nM (pChEMBL 4.179999828338623)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(OCc1ccccc1O)c1cc(O)c(O)c(O)c1
InChIKey: PIVMLKKDFJPQJJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.24, ALogP 1.87, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1O)c1c(O)cc(O)cc1O
InChIKey: CCUSVIWURZRXFU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 19940 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.24, ALogP 1.87, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): CCN(C[C@](O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: BOOFQRVMDWIJAI-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 569.39, ALogP 6.34, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NYUBGLMCJNSHOU-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@@H](C)Nc2cc(C)cc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: DUAIIDGYQAJNCH-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIKey: AZOAYVZLBPKVNI-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)cc1
InChIKey: MLEVEAIQKPYKDY-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.65, ALogP 5.05, HBA 6, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C#N)cc2)c(C)c1
InChIKey: XMRGIPUNKSZLAK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.63, ALogP 4.91, HBA 6, HBD 2, PSA 99.81, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIKey: PKFKVFVRNKGKBI-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 540.71, ALogP 4.44, HBA 7, HBD 2, PSA 110.16, QED 0.34
Compound (SMILES): COc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)c1
InChIKey: KSAMQGLGBQWLFL-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.65, ALogP 5.05, HBA 6, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): CNc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)cc1
InChIKey: NABAQPFPASAMJG-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.66, ALogP 5.08, HBA 6, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NC(C)C)cc2)c(C)c1
InChIKey: YZAWQDLRXQHILA-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 519.72, ALogP 5.86, HBA 6, HBD 3, PSA 88.05, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NC3CC3)cc2)c(C)c1
InChIKey: HIBFQZVGDMCWDY-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.7, ALogP 5.61, HBA 6, HBD 3, PSA 88.05, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NCC(N)=O)cc2)c(C)c1
InChIKey: AIUGLKITLOOGIK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.69, ALogP 3.94, HBA 7, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@H](C)C(N)=O)cc2)c(C)c1
InChIKey: OEDUVHUTSHJFTC-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@@H](C)C(N)=O)cc2)c(C)c1
InChIKey: OEDUVHUTSHJFTC-VXKWHMMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC(C)C)c2)c(C)c1
InChIKey: ZMQZRNRMTIABKS-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 519.72, ALogP 5.86, HBA 6, HBD 3, PSA 88.05, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC3CC3)c2)c(C)c1
InChIKey: YSAFUVFIXRAQRP-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.7, ALogP 5.61, HBA 6, HBD 3, PSA 88.05, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1
InChIKey: KXSTXTOZZCYTKR-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 534.69, ALogP 3.94, HBA 7, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1
InChIKey: FGSUIHRSUADICM-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@@H](C)C(N)=O)c2)c(C)c1
InChIKey: FGSUIHRSUADICM-VXKWHMMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): Cc1cc(NC[C@H](C)NS(C)(=O)=O)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: CJXNMAIIHSGYMS-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.57, ALogP 2.82, HBA 6, HBD 3, PSA 105.12, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC(C)C)c1
InChIKey: YDHALGTVGXCGJR-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.63, ALogP 3.6, HBA 6, HBD 3, PSA 105.12, QED 0.42
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C(C)C)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: LYOSAMSHOLOGTO-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.63, ALogP 3.6, HBA 6, HBD 3, PSA 105.12, QED 0.44
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: FNYSDOWPXRIBND-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.61, ALogP 3.35, HBA 6, HBD 3, PSA 105.12, QED 0.45
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NCC(N)=O)c3)c2c1
InChIKey: WQBWGGUOTFJZNX-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.58, ALogP 1.43, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1
InChIKey: VBDSLUKPCWJTPR-HOTGVXAUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.61, ALogP 1.82, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1
InChIKey: VBDSLUKPCWJTPR-JKSUJKDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.61, ALogP 1.82, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N(C)[C@H](C)C(N)=O)c3)c2c1
InChIKey: JXGFNTHVYMEJNJ-DLBZAZTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 512.64, ALogP 2.16, HBA 7, HBD 3, PSA 139.42, QED 0.38
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2c1
InChIKey: YDWRQVQUDJRKQZ-SBUREZEXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.65, ALogP 2.31, HBA 7, HBD 3, PSA 139.42, QED 0.39
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCCC(CO)C4)c3)c2c1
InChIKey: ZIHYVPFFLXVPAO-XJDOXCRVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.68, ALogP 3.06, HBA 7, HBD 3, PSA 116.56, QED 0.4
Compound (SMILES): COc1cc([C@H]2COc3ccccc3[C@@H]2O)ccc1O
InChIKey: MOQNWTYYZUVPQT-WBMJQRKESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 99500 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.61, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1cc([C@H]2OC[C@H]([C@@H](O)c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O
InChIKey: MWQRAOGWLXTMIC-WZBLMQSHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 376.41, ALogP 2.14, HBA 7, HBD 4, PSA 108.61, QED 0.61
Compound (SMILES): COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@H]2CO)ccc1O
InChIKey: SNZZAHRDXCGWEM-CKFHNAJUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 346.38, ALogP 2.35, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): COc1cc([C@@H]2Oc3cc(CCCO)ccc3O[C@H]2CO)ccc1O
InChIKey: VSJGYMSTWHUFMX-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 346.38, ALogP 2.2, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): CCc1cc(Oc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ncccc2n1
InChIKey: UUDFDLRPRBJIQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Binding affinity to angiotensin AT1 receptor in guinea pig adrenal cortex membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.44, ALogP 4.83, HBA 6, HBD 1, PSA 89.47, QED 0.46
Compound (SMILES): O=C1C=C(Cc2ccccc2)C(=O)C=C1O
InChIKey: PLWQOGAEWDNIFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.22, ALogP 1.75, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): O=C1C=C(Cc2ccc3ccccc3c2)C(=O)C=C1O
InChIKey: QEGICUFYTZGKRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 2.9, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: YOGIUKKDKOWWHX-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.01, ALogP 7.21, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: ULCPSNSFZVTANO-RLSLOFABSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 502.01, ALogP 6.18, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: NJQWANVVYVPHJE-KHOMTPLRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.02, ALogP 6.52, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: PIBRONKWELTHEW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1cccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c1
InChIKey: CBDFUANPRUDRNM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIKey: OLLRSJLKNAIFCJ-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558.41, ALogP 7.75, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(C(F)(F)F)c1
InChIKey: KJWQNECZDCDIEY-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 591.96, ALogP 8.11, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: HIWINEVODQLROO-SANMLTNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 553.99, ALogP 7.1, HBA 5, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OIQZHSZBMGTVJJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 537.99, ALogP 7.02, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OTFYNSKFYNUAPX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 552.02, ALogP 7.41, HBA 4, HBD 2, PSA 84.22, QED 0.24