lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)cc(C)c1=O
InChIKey: WQOIBEIDPNPUJJ-WNSKOXEYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 408.45, ALogP 3.53, HBA 5, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): Cc1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)cn(C(F)F)c1=O
InChIKey: DIRNPXCNIBEJRX-XMHCIUCPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 430.4, ALogP 3.91, HBA 5, HBD 1, PSA 59.28, QED 0.5
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: UXGTUHTUFCYCPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.44, ALogP 3.83, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1c(Cl)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: FFENCJNTMAOQOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 382.89, ALogP 4.35, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1cc(C(=O)NC2CC2)cc(-c2ccc(C(=O)NCC3CC3)cc2)c1C
InChIKey: XBSHECISXGLBJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 362.47, ALogP 4, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cc(F)c(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MRVAXABWVDTIRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.44, ALogP 3.83, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: XSJJSPRQIAELIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.46, ALogP 3.6, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1nc(CNC(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc2)cs1
InChIKey: WNLNIJQBMRFLAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 423.51, ALogP 4.39, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc1
InChIKey: FTHCHPDGJBUELK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 370.42, ALogP 3.07, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: OLVRNGODZLMUKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 384.45, ALogP 3.19, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.42, ALogP 3.23, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)C)cn1
InChIKey: HWLMFLICZZAURM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.44, ALogP 3.47, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1C(F)(F)F
InChIKey: MPDGXLXXOQVKOB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 489.5, ALogP 4.63, HBA 6, HBD 1, PSA 98.56, QED 0.62
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: RTTJIHAIQHYASY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 359.82, ALogP 2.19, HBA 4, HBD 2, PSA 91.56, QED 0.88
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: XSWCHCOKGJWNLM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 387.87, ALogP 2.84, HBA 4, HBD 2, PSA 77.57, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: BQGYFJNJYSBKHG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 415.93, ALogP 3.57, HBA 4, HBD 1, PSA 68.78, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: PFFHNQAGVOBSID-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 437.91, ALogP 1.78, HBA 6, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1
InChIKey: DQTJARKBAYAYBN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 496.43, ALogP 3.23, HBA 5, HBD 1, PSA 85.85, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)N(C)c3ccccc3)CC2)c(Cl)c1
InChIKey: FRBSOHBKGYVKPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 402.88, ALogP 3.29, HBA 5, HBD 0, PSA 65.98, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1C(F)(F)F
InChIKey: DOHVAAJJNYHHFN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.86, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C)CC2)nc1C(F)(F)F
InChIKey: FXQBFDYJKIQJEV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.44, ALogP 3.81, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)nc1C(F)(F)F
InChIKey: PRUYIIUOFVUTNB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 489.5, ALogP 4.63, HBA 6, HBD 1, PSA 98.56, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc1C(F)(F)F
InChIKey: FIYNGFNKRBALSQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.44, ALogP 3.51, HBA 7, HBD 1, PSA 107.79, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc1C(F)(F)F
InChIKey: HCUDBABJGIRGNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 481.86, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C)c3)CC2)nc1C(F)(F)F
InChIKey: KWEGADIBCIXHAT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 461.44, ALogP 3.81, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(F)(F)F
InChIKey: ROBUXNXINZJVJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.43, ALogP 3.37, HBA 7, HBD 1, PSA 122.35, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)nc1C(F)(F)F
InChIKey: SMZLUTVVEPDWRP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.44, ALogP 3.51, HBA 7, HBD 1, PSA 107.79, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIKey: IJMCFIRGRAKECE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.86, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: FWHFFMZOLDHQHX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.44, ALogP 3.81, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)nc1C(F)(F)F
InChIKey: GWJFQKGIFZNIPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.43, ALogP 3.37, HBA 7, HBD 1, PSA 122.35, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)nc1C(F)(F)F
InChIKey: GLVXGUYIQJCBLK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 483.4, ALogP 3.78, HBA 6, HBD 1, PSA 98.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
InChIKey: HPBYHCOPEWTOSZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.31, ALogP 4.81, HBA 6, HBD 1, PSA 98.56, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc1C(F)(F)F
InChIKey: YLHXUNCMWADQFJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.48, ALogP 4.66, HBA 6, HBD 1, PSA 98.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3ccccc3)CC2)nc1C(F)(F)F
InChIKey: PUSMWKUXCAYCJO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 475.47, ALogP 3.22, HBA 6, HBD 1, PSA 98.56, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c(Cl)c1
InChIKey: QRUMBMRKNGCWGY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.3, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C)CC2)c(Cl)c1
InChIKey: LXWCTCKZHLLLOZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.88, ALogP 3.57, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1
InChIKey: FPAWWWDKCIXGJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.94, ALogP 4.39, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3OC)CC2)c(Cl)c1
InChIKey: XBMCBLWILIVBDL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 418.88, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(Cl)c1
InChIKey: YWLSHLKQEGXXPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.3, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)c(Cl)c1
InChIKey: BJORQEIIUZIBIY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.88, ALogP 3.57, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)c(Cl)c1
InChIKey: NFDVMNUBJRUTDI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.88, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(Cl)c1
InChIKey: BWKZOUXQRHLVNL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.3, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(Cl)c1
InChIKey: KBFVIGACRYUKGX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.88, ALogP 3.57, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(Cl)c1
InChIKey: QGARBUWBSXGPRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 430.94, ALogP 4.39, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: ZOURFRFTYUIJKM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 424.84, ALogP 3.54, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIKey: CZIONCXTNNBFFQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.75, ALogP 4.57, HBA 5, HBD 1, PSA 74.77, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1
InChIKey: AYLATHCHTKLRSS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.92, ALogP 4.42, HBA 5, HBD 1, PSA 74.77, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)c(Cl)c1
InChIKey: OJRJJUBSQBZLSO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.92, ALogP 4.42, HBA 5, HBD 1, PSA 74.77, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1
InChIKey: SOVNFAORIRODGJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.91, ALogP 2.99, HBA 5, HBD 1, PSA 74.77, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F
InChIKey: UBNMIXBWDQYWMR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.44, ALogP 3.18, HBA 6, HBD 1, PSA 98.56, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3Cl)CC2)nc1C(F)(F)F
InChIKey: SLUYNMKLMRPFDB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.89, ALogP 3.83, HBA 6, HBD 1, PSA 98.56, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3C)CC2)nc1C(F)(F)F
InChIKey: FGMQIXGZHKFMRQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.47, ALogP 3.49, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(F)c3)CC2)nc1C(F)(F)F
InChIKey: HZBIQLIMXIFPNM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 479.43, ALogP 3.32, HBA 6, HBD 1, PSA 98.56, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(C)c3)CC2)nc1C(F)(F)F
InChIKey: DCLAPFVMMCKANN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.47, ALogP 3.49, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIKey: UGONGPDPHLWEAP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 479.43, ALogP 3.32, HBA 6, HBD 1, PSA 98.56, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: OVNDMZQQJFKDBG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 475.47, ALogP 3.49, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F
InChIKey: MRCQHCKRPMELNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 491.47, ALogP 3.19, HBA 7, HBD 1, PSA 107.79, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
InChIKey: GHZQLKHLJRPKLD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 530.33, ALogP 4.49, HBA 6, HBD 1, PSA 98.56, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: TVGSEEUMRNEMHM-HNNXBMFYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.47, ALogP 3.74, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1
InChIKey: DZRAGWJZUQPVBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 529.56, ALogP 4.95, HBA 6, HBD 1, PSA 98.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
InChIKey: UHJQCDCBQBOJMA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.88, ALogP 2.94, HBA 5, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3C)CC2)c(Cl)c1
InChIKey: RGACSACBQCDHTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.91, ALogP 3.25, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)c(Cl)c1
InChIKey: ZMKXSPFDISWCGF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.87, ALogP 3.08, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1
InChIKey: COBXVHUGMILGEG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.91, ALogP 3.25, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: HFLUKFOHYPUOIO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.87, ALogP 3.08, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1
InChIKey: AEQOMJOKGSDYGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.91, ALogP 3.25, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)c(Cl)c1
InChIKey: GDYHDIJHDLUDTO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.91, ALogP 2.95, HBA 6, HBD 1, PSA 84, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIKey: WJWSVTLNFPXFSK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 471.77, ALogP 4.25, HBA 5, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1
InChIKey: HHRABAQSTYTJIW-HNNXBMFYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.91, ALogP 3.5, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)c1
InChIKey: ZVHLDDLUXJXUBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 471, ALogP 4.71, HBA 5, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: BFBMMUGOJSXXME-PKOBYXMFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.48, ALogP 3.54, HBA 6, HBD 1, PSA 98.56, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3c(C)noc3C)CC2)nc1C(F)(F)F
InChIKey: LQNVIMGYBIHDBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.42, ALogP 3.11, HBA 8, HBD 1, PSA 124.59, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NC(C)C)CC2)nc1C(F)(F)F
InChIKey: NARKWPZEGNBHSJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 413.4, ALogP 2.39, HBA 6, HBD 1, PSA 98.56, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccs3)CC2)c(Cl)c1
InChIKey: FZGDIJFXZWIPLO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.88, ALogP 3.33, HBA 6, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3cccs3)CC2)c(Cl)c1
InChIKey: XUQNUGXXFSUGFH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 422.94, ALogP 3.05, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NC3CCCCO3)CC2)c(Cl)c1
InChIKey: PGYCLJFMRWMKRB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 2.27, HBA 6, HBD 1, PSA 84, QED 0.79
Compound (SMILES): COc1cc(O)c(/C=C\C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: KOWOOXVTWKELMT-RQDFUGDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of fluorescence-labeled 17beta-estradiol binding to ERalpha receptor after 2 hrs by fluorometric analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.4, ALogP 3.49, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): COc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KRPDIXLJEUBOPY-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 467.93, ALogP 2.17, HBA 9, HBD 4, PSA 125.41, QED 0.43
Compound (SMILES): COc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OQDKIDRKHVAQOH-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 467.93, ALogP 2.17, HBA 9, HBD 4, PSA 125.41, QED 0.43
Compound (SMILES): COc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZBDSKZBFPDCXCQ-SOBOGGEMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484, ALogP 2.64, HBA 9, HBD 4, PSA 112.27, QED 0.43
Compound (SMILES): COc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DUODGHDKDRTFFY-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 484, ALogP 2.64, HBA 9, HBD 4, PSA 112.27, QED 0.43
Compound (SMILES): COc1cc(Cl)c(Cc2ncc(-c3ccccc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MERQCULJMJEPEC-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.97, ALogP 2.58, HBA 8, HBD 4, PSA 112.27, QED 0.43
Compound (SMILES): COc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUYIQUGJEDWZPH-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.96, ALogP 2.72, HBA 8, HBD 4, PSA 112.27, QED 0.42
Compound (SMILES): CCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZTSOVAYZHOPZJE-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.95, ALogP 2.56, HBA 9, HBD 4, PSA 125.41, QED 0.41
Compound (SMILES): CCOc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IJYOPERZHRUZDX-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 481.95, ALogP 2.56, HBA 9, HBD 4, PSA 125.41, QED 0.41
Compound (SMILES): CCOc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SKCQQTVRKQJWBU-JLMLEOCNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 498.02, ALogP 3.03, HBA 9, HBD 4, PSA 112.27, QED 0.4
Compound (SMILES): CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZDOZXPIZMOYVBV-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 498.02, ALogP 3.03, HBA 9, HBD 4, PSA 112.27, QED 0.4
Compound (SMILES): CCOc1cc(Cl)c(Cc2ncc(-c3ccccc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FUXMGCGGFXYEPG-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 491.99, ALogP 2.97, HBA 8, HBD 4, PSA 112.27, QED 0.4
Compound (SMILES): CCOc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OCQURYMZPWJANE-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 509.98, ALogP 3.11, HBA 8, HBD 4, PSA 112.27, QED 0.39
Compound (SMILES): C=CCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GHRFZDKRKZJZFV-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 493.97, ALogP 2.73, HBA 9, HBD 4, PSA 125.41, QED 0.35
Compound (SMILES): C=CCOc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JRHSYWYZWSYKRY-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 493.97, ALogP 2.73, HBA 9, HBD 4, PSA 125.41, QED 0.35
Compound (SMILES): C=CCOc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: TYGFJGPBBQWWIL-XZCYHHARSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.03, ALogP 3.2, HBA 9, HBD 4, PSA 112.27, QED 0.34
Compound (SMILES): C=CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BANZPYOVDNRGMY-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 0.934 nM (pChEMBL 9.029999732971191)
Descriptors: MW 510.03, ALogP 3.2, HBA 9, HBD 4, PSA 112.27, QED 0.34
Compound (SMILES): C=CCOc1cc(Cl)c(Cc2ncc(-c3ccccc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZOIHXZKSVCQWMJ-HKNOCEQDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 504, ALogP 3.13, HBA 8, HBD 4, PSA 112.27, QED 0.35
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: VNAVHLYUKQZQDG-PUTNOJKFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 833.39, ALogP -1.91, HBA 20, HBD 10, PSA 374.34, QED 0.07
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: URJOBJGVBHZRMG-YIPCRTQPSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 757.29, ALogP -3.48, HBA 20, HBD 10, PSA 374.34, QED 0.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NVBJHOWMMXNNQT-JZMIEXBBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 728.25, ALogP -3.58, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): O=C(O)/C1=C/C#Cc2ccccc2C#CCCNC1=O
InChIKey: VPLVSGCCASJQPC-GXDHUFHOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Non-competitive inhibition of Mycobacterium tuberculosis PTPA using p-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.27, ALogP 0.92, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: VKMTZVHITCDFFV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.67, ALogP 3.12, HBA 5, HBD 1, PSA 98.23, QED 0.3
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: YGTSAUDEZYDSGM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.68, ALogP 2.98, HBA 5, HBD 1, PSA 98.23, QED 0.32
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38