lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2c(C)cccc2Cl)CC1
InChIKey: GBTNQKZHXAJHFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.01, ALogP 2.38, HBA 5, HBD 4, PSA 145.45, QED 0.32
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: QYXKKYNZNDIXRI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.43, ALogP 2.73, HBA 5, HBD 4, PSA 145.45, QED 0.31
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1CNc1nccc(-n2cnc3ccccc32)n1
InChIKey: AKPVKDIRANWWPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIKey: ILJKDVPFNDEJBF-FNZWTVRRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 506.61, ALogP 4.62, HBA 7, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIKey: SYZWSAWHGVKMHW-LGGPFLRQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 599.7, ALogP 4.66, HBA 10, HBD 3, PSA 143.01, QED 0.25
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@]1(C)CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIKey: VNQWUKJBGRJFGB-JRPXNJEYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.64, ALogP 5.01, HBA 7, HBD 2, PSA 91.21, QED 0.34
Compound (SMILES): CC(C)N(C)c1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: QUUDJJDYMOHMGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.47, ALogP 3.86, HBA 6, HBD 0, PSA 62.22, QED 0.67
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Cc2ccccc2)C1
InChIKey: AWLLLUUZEDOUOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.55, ALogP 4.1, HBA 6, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccccc2)C1
InChIKey: DHPVHQFCJDYBNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.52, ALogP 4.53, HBA 7, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIKey: PAKITLSAGWEJME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.6, ALogP 5.71, HBA 6, HBD 2, PSA 87.97, QED 0.33
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCCC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIKey: JSQBFFDQKUJAHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.56, ALogP 4.93, HBA 6, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2ccc3ccccc3c2)CCN1C
InChIKey: ZMMCUXAGOBBBJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.61, ALogP 4.62, HBA 7, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N(C)c2nc(-c3ccncc3)cs2)cc1
InChIKey: CPYNENNNFDPGKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.39, ALogP 3.79, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N(C)c2nc(-c3ccncc3)cs2)cc1
InChIKey: QNGNSFCTGXNQOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.39, ALogP 3.49, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NCC(c2ccccc2)O1
InChIKey: BTBRRYLOEDLJFE-LEAGNCFPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.44, ALogP 4.79, HBA 4, HBD 1, PSA 59.92, QED 0.71
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2ccc(Cl)cc2F)CC1
InChIKey: UCDXAUOEYGAFSO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.98, ALogP 2.21, HBA 5, HBD 4, PSA 145.45, QED 0.32
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCOC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIKey: HJTOUYVFHUQUBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 464.53, ALogP 3.92, HBA 7, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(S(C)(=O)=O)CCN1C
InChIKey: JKBFENIDKZJVSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 415.52, ALogP 1.19, HBA 8, HBD 1, PSA 96.25, QED 0.67
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(Cc2ccccc2)CCN1C
InChIKey: OBMROJSOWJZLLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.56, ALogP 3.43, HBA 7, HBD 1, PSA 62.11, QED 0.51
Compound (SMILES): COC(=O)c1cccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1
InChIKey: DKNYUQXICNUKAL-JLMWTWJWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.48, ALogP 4.92, HBA 6, HBD 1, PSA 86.22, QED 0.56
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1
InChIKey: QMBBOUUMICXCBS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.59, ALogP 2.04, HBA 5, HBD 4, PSA 145.45, QED 0.34
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C)CCN1C
InChIKey: YZUCQNXMDAUAIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 1.86, HBA 7, HBD 1, PSA 62.11, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C2=NOC(C)(c3ccccc3)C2)cc1
InChIKey: UQLXBAVXOJZDGU-JIISWEIGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.55, ALogP 5.2, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: MFZHYPJORZNYLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.6, ALogP 2.57, HBA 5, HBD 4, PSA 145.45, QED 0.27
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIKey: FIYKLHHUTOUPRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.52, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)CC1
InChIKey: BCJIOYLNHXGGCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.52, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIKey: PAKITLSAGWEJME-UNMCSNQZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.6, ALogP 5.71, HBA 6, HBD 2, PSA 87.97, QED 0.33
Compound (SMILES): CCN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: DTOKKKOVUBTZFT-IDISGSTGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 520.64, ALogP 5.01, HBA 7, HBD 2, PSA 91.21, QED 0.33
Compound (SMILES): CC(C)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: NHTDUDJODVJSJH-IADCTJSHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.7, ALogP 5.64, HBA 7, HBD 2, PSA 91.21, QED 0.27
Compound (SMILES): CCCCCCN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: GKGWRALXTFQWFR-FKAPRUDGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 576.75, ALogP 6.57, HBA 7, HBD 2, PSA 91.21, QED 0.18
Compound (SMILES): C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1c1ccncc1
InChIKey: AWFMMMYPYHZILD-JHOBJCJYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 569.67, ALogP 5.59, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: KRPHTKDXHQVFLJ-DWACAAAGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 578.68, ALogP 4.55, HBA 9, HBD 2, PSA 117.51, QED 0.26
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: CAXWKWCLCGRPBY-DCFHFQCYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 534.62, ALogP 4.53, HBA 7, HBD 2, PSA 108.28, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(OC(F)(F)F)cc1)c1nc(-c2ccncc2)cs1
InChIKey: SSRKNFYHFNHSFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.36, ALogP 4.38, HBA 5, HBD 0, PSA 55.32, QED 0.68
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccccc2)C1
InChIKey: MYZOHOYTMJPNBY-AQFHOAJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.44, ALogP 5.14, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WADXKPCYWYBIBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 453.52, ALogP 1.23, HBA 6, HBD 4, PSA 147.14, QED 0.3
Compound (SMILES): COc1cccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
InChIKey: WNYUJHJMTTWNSW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 483.55, ALogP 1.24, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
InChIKey: SLOJLKRVUQPACK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.55, ALogP 4.66, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CNCCN1C
InChIKey: OOGWZMOXPYAHSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 1.52, HBA 7, HBD 2, PSA 70.9, QED 0.75
Compound (SMILES): Cc1nc2ccccc2n1-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: GZYNVKLRWZHXFL-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.41, ALogP 4.3, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2cnccn2)cs1
InChIKey: CNLCCQIYHWYAQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 314.35, ALogP 3.02, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): CC1(c2ccccc2)CC([C@@H]2CCC[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)=NO1
InChIKey: KQWUKCIUUVFYHT-VJOPYQGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.47, ALogP 5.43, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
InChIKey: UNOIJGXXUSWYIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.58, ALogP 1.85, HBA 6, HBD 4, PSA 147.14, QED 0.29
Compound (SMILES): Cc1ccn(NS(=O)(=O)c2cccc3ccccc23)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: VLSYIJRUCFHGEI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 503.58, ALogP 2.39, HBA 6, HBD 4, PSA 147.14, QED 0.22
Compound (SMILES): CNC(=O)N1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1
InChIKey: GUANBVMXZMYPLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.47, ALogP 2.67, HBA 6, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Nc2ccc3ccccc3c2)C1
InChIKey: UFCQQICDUVMVOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.6, ALogP 5.71, HBA 6, HBD 2, PSA 87.97, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: KZJRKSJESGJFTL-HNNXBMFYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.41, ALogP 4.3, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccn(NS(=O)(=O)Cc2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JTSXQCCNAIAYNY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.55, ALogP 1.37, HBA 6, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@H](Cl)C(C)C
InChIKey: DLWZHBAKINZMIF-WNZJUFNWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 667.18, ALogP -2.94, HBA 10, HBD 6, PSA 249.68, QED 0.03
Compound (SMILES): CC(C)[C@@H](Cl)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: URGFPUBFXQGQJN-SCUYQTRWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 596.17, ALogP 3.1, HBA 5, HBD 5, PSA 148.61, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: ZHTYBHJRYWPRIG-DFRFQQMASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 561.73, ALogP 2.88, HBA 5, HBD 5, PSA 148.61, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](NC(=O)[C@H](O)Cc2ccccc2)C(C2CCCCC2)C2CCCCC2)cc1
InChIKey: AQAMWEYARMIAPS-DVEMFWCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 683.94, ALogP 5.61, HBA 5, HBD 5, PSA 148.61, QED 0.15
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCNC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIKey: LMBQIENPGDSBEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.55, ALogP 3.49, HBA 7, HBD 2, PSA 87.97, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2ccc3ccccc3c2)CC1CNc1nccc(-n2cnc3ccccc32)n1
InChIKey: NKTNONFNTNTNEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.57, ALogP 3.84, HBA 7, HBD 1, PSA 79.18, QED 0.41
Compound (SMILES): Cc1ccc2ncn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c2c1
InChIKey: SPRLEGSJOWVUCP-HNNXBMFYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 329.41, ALogP 4.3, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1C[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: BRMSOXYSFKRUQL-UIQZENJWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase-mediated viral DNA synthesis in human HOS cells assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.37, ALogP 2.2, HBA 8, HBD 2, PSA 119.85, QED 0.73
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1541.55
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2ccncn2)cs1
InChIKey: FPJGATLHQBZDSZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.35, ALogP 3.02, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2cncnc2)cs1
InChIKey: MJWGHVGFPWIUSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.35, ALogP 3.02, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2ncccn2)cs1
InChIKey: DSAKEJMVOMQNRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.35, ALogP 3.02, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ITERKECVEHKRQM-AQFHOAJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.44, ALogP 6.03, HBA 5, HBD 1, PSA 69.15, QED 0.46
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CCCC4CCc5c([nH]c6ccc(F)cc56)C4)CC3)c2o1
InChIKey: MEEJIZJKZLHYFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.54, ALogP 4.45, HBA 4, HBD 2, PSA 68.27, QED 0.47
Compound (SMILES): CCCc1cc(N2CCCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: DYCNTFOXYSCURR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 333.46, ALogP 1.73, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CCCc1cc(N2CCCCC(N)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: FMYBCSRZCAQSDT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.49, ALogP 2.25, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
InChIKey: JDKQOFWWKCLDDD-VNCLPFQGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.5, ALogP 3.81, HBA 4, HBD 2, PSA 68.27, QED 0.52
Compound (SMILES): CCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: RNCFAVIKVZWIFX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.44, ALogP 1.26, HBA 6, HBD 3, PSA 114.34, QED 0.77
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: SDLSVMUKJMMARH-WUJWULDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.47, ALogP 3.34, HBA 4, HBD 3, PSA 75.38, QED 0.6
Compound (SMILES): O=c1[nH]c2cccc(OCC3CCN(CCC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: VYIBBUMRFFRMSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.55, ALogP 5.03, HBA 4, HBD 2, PSA 74.26, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: ZEIYGHCLSNJBKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: CBHNJIKFZUSAPH-WMCAAGNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.5, ALogP 3.73, HBA 4, HBD 3, PSA 75.38, QED 0.53
Compound (SMILES): O=c1[nH]c2cccc(CN3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: JFISKFBDHYUNMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 434.52, ALogP 3.66, HBA 4, HBD 2, PSA 68.27, QED 0.51
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CN)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VWHDAPLZPAOSHZ-BXFPCWLOSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Binding affinity to mouse CD22 after 1 hr by competition ELISA
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 592.55, ALogP -5.01, HBA 15, HBD 10, PSA 280.18, QED 0.11
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@@H]1NC(=O)CO
InChIKey: OYVPUTMZTUBFKJ-ARQUEJKBSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Binding affinity to mouse CD22 after 1 hr by competition ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.64, ALogP 0.06, HBA 10, HBD 8, PSA 215.11, QED 0.13
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC(c2ccccc2)c2ccccc2)(C(=O)O)C[C@H](O)[C@@H]1NC(=O)CO
InChIKey: VGZLWCUFGWIUKE-KXOIUKADSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Binding affinity to mouse CD22 after 1 hr by competition ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 700.74, ALogP 1.65, HBA 10, HBD 8, PSA 215.11, QED 0.09
Compound (SMILES): CCCc1cc(N2CC[C@H](O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: RWRAVUPGHCNUIG-VIFPVBQESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.42, ALogP 1.5, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CC[C@@H](O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: RWRAVUPGHCNUIG-SECBINFHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.42, ALogP 1.5, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(CC3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1
InChIKey: DSVMXCDLDIBCHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 418.52, ALogP 3.73, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: STBOGIYRSOVWPV-WUJWULDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.47, ALogP 3.34, HBA 4, HBD 3, PSA 75.38, QED 0.6
Compound (SMILES): CCCc1cc(N2CC[C@H](N)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: BKBLUMRHFSUZKV-VIFPVBQESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.43, ALogP 1.47, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: NPLIFQHCPLOMFR-WMCAAGNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.5, ALogP 3.73, HBA 4, HBD 3, PSA 75.38, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: OTCAUALNGZOKLN-LWKPJOBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.53, ALogP 4.12, HBA 4, HBD 3, PSA 75.38, QED 0.5
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5c([nH]c6ccc(F)cc56)C4)CC3)c2o1
InChIKey: OBEJISAWFMGQOW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=c1[nH]c2cccc(OC3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: LFIZODYQZSDNLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.5, ALogP 4.39, HBA 4, HBD 2, PSA 74.26, QED 0.5
Compound (SMILES): CCCc1cc(N2CC[C@@H](N)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: BKBLUMRHFSUZKV-SECBINFHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.43, ALogP 1.47, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): O=c1[nH]c2cccc(OC3CCN(CCC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: FJOGXSUKUXQYQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.53, ALogP 4.78, HBA 4, HBD 2, PSA 74.26, QED 0.46
Compound (SMILES): O=c1[nH]c2cccc(OCC3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: WAFDZIYPGQIZQE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.53, ALogP 4.64, HBA 4, HBD 2, PSA 74.26, QED 0.47
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1
InChIKey: DLTOZAQIUILLDJ-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.38, ALogP 3.49, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CSc1nc2c(N)ncnc2[nH]1
InChIKey: FEVUWFPPXQJXFN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 181.22, ALogP 0.66, HBA 5, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDCLWBBQUVOXBH-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 321.34, ALogP -0.6, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): COc1ccc([C@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ABGDCDADBTYYKP-RTWAWAEBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.61, ALogP 4.94, HBA 6, HBD 0, PSA 62.32, QED 0.43
Compound (SMILES): Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: CPOXAOVAIWHBEU-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.38, ALogP 3.6, HBA 3, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O
InChIKey: JGIWRIFEXHLPDP-JGKWMGOWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.64, ALogP 5.33, HBA 6, HBD 0, PSA 62.32, QED 0.38
Compound (SMILES): COc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: GARZUTMCULGOHF-JINQPTGOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.63, ALogP 3.88, HBA 7, HBD 1, PSA 88.34, QED 0.46
Compound (SMILES): COc1ccc(C(CNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: PDSUGZQHFWZCJV-UHFKCPIBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 614.74, ALogP 5.45, HBA 8, HBD 1, PSA 100.65, QED 0.32
Compound (SMILES): COc1ccc(C(CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XXTPMBVPKVOGOB-UHFKCPIBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 660.82, ALogP 4.96, HBA 9, HBD 1, PSA 108.49, QED 0.23
Compound (SMILES): COc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: VXIRZADKDLXOPU-ZZDYIDRTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.77, ALogP 5.84, HBA 8, HBD 1, PSA 100.65, QED 0.28
Compound (SMILES): COc1ccc(C(CCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XWEJKOCDJCMFCN-RIBGEGAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 674.85, ALogP 5.35, HBA 9, HBD 1, PSA 108.49, QED 0.2
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(F)cccc5F)CC4)c3C2=O)cc1OC
InChIKey: WPRDJOXSKKQDNA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.54, ALogP 4.1, HBA 6, HBD 0, PSA 62.32, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)c1
InChIKey: VJUQXEZAYUVHJF-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.41, ALogP 3.66, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1F)c1ccc2ccccc2c1
InChIKey: ZUKHRNYRZINLAJ-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.34, ALogP 3.57, HBA 3, HBD 3, PSA 95.86, QED 0.51
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1F)c1cc2ccccc2s1
InChIKey: QUVKITIIOLICNV-CYBMUJFWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.37, ALogP 3.63, HBA 4, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: FARHQDUFBHCIDC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.56, ALogP 3.82, HBA 6, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): O=C(OCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](CO)Cc1ccccc1
InChIKey: YIXGYTVGAPWXES-RPWUZVMVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.57, ALogP 3.72, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): CCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: JHRBQRHWGYSLHP-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Binding affinity to adenosine A3 receptor (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 282.35, ALogP 2.08, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XVYISGJLURJDNX-HXUWFJFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.58, ALogP 4.38, HBA 6, HBD 0, PSA 62.32, QED 0.46
Compound (SMILES): COc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: DCILHRAUYUGNNL-FPSALIRRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.68, ALogP 4.66, HBA 7, HBD 1, PSA 88.34, QED 0.37
Compound (SMILES): COc1ccc(C(CCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: NGGJCHLWJLXTQR-MIJJZIGMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 642.8, ALogP 6.23, HBA 8, HBD 1, PSA 100.65, QED 0.19
Compound (SMILES): COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: JOTYMLKDQAFRFK-MIJJZIGMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 688.87, ALogP 5.74, HBA 9, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): COc1ccc([C@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: JOTYMLKDQAFRFK-IRPSRAIASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 688.87, ALogP 5.74, HBA 9, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: JOTYMLKDQAFRFK-VAVYLYDRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 688.87, ALogP 5.74, HBA 9, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): COc1ccc([C@@H](CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: KOLWWPAODLKMSJ-PDDLMNHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 656.82, ALogP 6.62, HBA 8, HBD 1, PSA 100.65, QED 0.17
Compound (SMILES): COc1ccc([C@@H](CCCNS(C)(=O)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: CTJVAFHXNBYPPI-YIXXDRMTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 620.77, ALogP 4.25, HBA 8, HBD 1, PSA 108.49, QED 0.24
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2ccc(Cl)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: IDDBPMNXNXZKPM-UFHPHHKVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 723.32, ALogP 6.4, HBA 9, HBD 1, PSA 108.49, QED 0.12
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XVYISGJLURJDNX-FQEVSTJZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.58, ALogP 4.38, HBA 6, HBD 0, PSA 62.32, QED 0.46
Compound (SMILES): O=C(OCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIKey: WOEWYIHKJKVSDB-RPWUZVMVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.55, ALogP 3.84, HBA 5, HBD 3, PSA 125.4, QED 0.22
Compound (SMILES): O=C(OC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](COS(=O)(=O)O)Cc1ccccc1
InChIKey: VTJHQOJTLYMMRY-VTIYRKAUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 636.81, ALogP 5.94, HBA 6, HBD 2, PSA 122.24, QED 0.15