lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1CNc1ccc(-c2ccccc2)cc1
InChIKey: VLJJNADNXAIQND-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.53, ALogP 4.99, HBA 5, HBD 2, PSA 88.41, QED 0.42
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1cc(CNc2ccc(-c3ccccc3)cc2)c(C)o1
InChIKey: GLYKBHQVUNUAIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.56, ALogP 5.29, HBA 5, HBD 2, PSA 88.41, QED 0.39
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC(=O)c1cc(COc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIKey: QFCQOXTUIKVTDA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.52, ALogP 5.16, HBA 8, HBD 1, PSA 120.87, QED 0.31
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIKey: VJXINEDKRIUHMH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 526.56, ALogP 5.9, HBA 6, HBD 2, PSA 97.64, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4c(C)noc4C)oc3C)cc2)nc1
InChIKey: SOKVOUSZWKKAAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.53, ALogP 3.96, HBA 9, HBD 1, PSA 133.76, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4c(C)noc4C)oc3C)cc2)c(C)c1
InChIKey: IWNCQWLXGYCYTD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.57, ALogP 4.87, HBA 8, HBD 1, PSA 120.87, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1.[Na+]
InChIKey: TVDHMDXPKGMXRT-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.55, ALogP 4.66, HBA 7, HBD 1, PSA 107.73, QED 0.38
Compound (SMILES): CC(C(=O)Nc1ccccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12
InChIKey: BLJLWFKNTKAUDA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.49, ALogP 5.87, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): O=C1CSC2(C(=O)Nc3ccccc32)N1c1ccccc1
InChIKey: YOUZPGWSTPAIRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.35, ALogP 2.57, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1ccc2c(c1)CCNCC2
InChIKey: LPKWOGPCJPDTMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 306.41, ALogP 2.9, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C1CC(c2ccccc2Cl)CN1c1ccc2c(c1)CCNCC2
InChIKey: SSVPEPVAUZOGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 340.85, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Clc1ccccc1C1CCN(c2ccc3c(c2)CCNCC3)C1
InChIKey: QYLJQCRJYVHNQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 326.87, ALogP 4.02, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1ccc2c(c1)CCCNC2
InChIKey: JAUJZQXYMUFKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.41, ALogP 3.24, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1ccc2c(c1)CNCC2
InChIKey: CONMISGKOTXGAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 292.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cccc(C2CCNCC2)c1
InChIKey: KEKJDGMDLKNTRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.44, ALogP 3.67, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cccc(N2CCNCC2)c1
InChIKey: HJALVYLCLVCSDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 321.42, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cccc(N2CCNCC2)n1
InChIKey: JTZUMNVMBJLUQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cncc(N2CCNCC2)c1
InChIKey: OSXFJEGEXCJYKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CN1CCN(c2ncc(N3CC(c4ccccc4)CC3=O)s2)CC1
InChIKey: VKDYMPPXSPKJJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.47, ALogP 2.42, HBA 5, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: GIQNFCNDIZCJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 372.47, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DLCABXCLMCCNAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.47, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C1CCCN1c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: BURUZPMDVDNJRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 296.37, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCCNCC3)cccc2c1
InChIKey: GVHLEYXPFMAHEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.5, ALogP 3.56, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): O=C1OC(c2ccccc2)CN1c1ccc2c(c1)CCNCC2
InChIKey: RFXDLSNNXKJDNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.38, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C1OC(c2ccccc2F)CN1c1ccc2c(c1)CCNCC2
InChIKey: NYHBVQIDWQCKSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.37, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C1OC(c2ccccc2Cl)CN1c1ccc2c(c1)CCNCC2
InChIKey: AOCRQCFKVGZSSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 342.83, ALogP 3.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1ccccc1C1CN(c2ccc3c(c2)CCNCC3)C(=O)O1
InChIKey: GSQMQLHXMARDGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 338.41, ALogP 3.08, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): O=C1OC(c2cccc(Cl)c2)CN1c1ccc2c(c1)CCNCC2
InChIKey: HVMSYLRLICDYHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.83, ALogP 3.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C1OC(c2ccccc2Cl)CN1c1cccc(OC2CCNCC2)c1
InChIKey: FKMROTXMCRSJED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.85, ALogP 4.17, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=C1OC(c2ccccc2Cl)CN1c1cccc(N2CCNCC2)c1
InChIKey: ZQDZOAYNWRSFDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.84, ALogP 3.45, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): O=C1OC(c2ccccc2Cl)CN1c1ccc(N2CCNCC2)cc1
InChIKey: VLRIACDYQXMUBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.84, ALogP 3.45, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): O=C1OC(c2ccccc2Cl)CN1c1ccc2c(c1)CNCC2
InChIKey: QXOOGSGQUJQVAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.8, ALogP 3.68, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C1OC(c2ccccc2Cl)CN1c1ccc2c(c1)CCNC2
InChIKey: NWTOGRGGXBLAOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.8, ALogP 3.68, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)n(-c2cccc(Cl)c2)c1-c1cccc(Cl)c1
InChIKey: WAUQGZPPSFMSTO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.27, ALogP 6.21, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1-n1c(-c2ccccc2)nc(C(=O)O)c1-c1cccc(Cl)c1
InChIKey: HGVSKSDYMUWDDZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.3, ALogP 6.52, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)n(-c2cccc(Cl)c2F)c1-c1cccc(Cl)c1
InChIKey: BWKUHDIFHWGKSW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.26, ALogP 6.35, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): Cc1cccc(-c2nc(C(=O)O)c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1
InChIKey: UYJZPBBJELZWKZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.33, ALogP 6.83, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIKey: FQIJHXGZFVSBLN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.25, ALogP 6.49, HBA 3, HBD 1, PSA 55.12, QED 0.39
Compound (SMILES): O=C(O)c1nc(C2CCCCC2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIKey: OKZRWZNDCUYSPD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.3, ALogP 6.87, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): NC(=O)c1nc(C2CCCCC2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIKey: WCIBRTOQTDTZEH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.32, ALogP 6.27, HBA 3, HBD 1, PSA 60.91, QED 0.51
Compound (SMILES): Fc1ccc(-c2c(-c3nnn[nH]3)nc(C3CCCCC3)n2-c2cccc(Cl)c2F)cc1Cl
InChIKey: APOKXFGOAIBPAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.33, ALogP 6.35, HBA 5, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): Cc1nnc(-c2nc(C3CCCCC3)n(-c3cccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1
InChIKey: WSYHJRPECYYALB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.35, ALogP 7.53, HBA 5, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): Nc1nnc(-c2nc(C3CCCCC3)n(-c3cccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1
InChIKey: XPRXKGPGGKKGGT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.34, ALogP 6.8, HBA 6, HBD 1, PSA 82.76, QED 0.34
Compound (SMILES): CNC(=O)Cc1ccc(Cl)c(F)c1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1
InChIKey: FXKYGUQUTHFCIZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.42, ALogP 6.09, HBA 7, HBD 2, PSA 111.86, QED 0.29
Compound (SMILES): Nc1nnc(-c2nc(C3CCCCC3)n(-c3c(CC(=O)Nc4ccccc4)ccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1
InChIKey: LVTCZQLXJGEKOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 623.49, ALogP 7.99, HBA 7, HBD 2, PSA 111.86, QED 0.19
Compound (SMILES): Nc1nnc(-c2nc(C3CCCCC3)n(-c3c(CC(=O)NC4CCCCC4)ccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1
InChIKey: SMUUKZTVPGSBEE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.54, ALogP 7.8, HBA 7, HBD 2, PSA 111.86, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(Cl)c(F)c1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1
InChIKey: SZZSUOGVLVLJPR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) (2 to 188) assessed as inhibition of p53-MDM2 interaction by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 603.5, ALogP 7.26, HBA 7, HBD 2, PSA 111.86, QED 0.24
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4cnn(C)c4n3)CC[C@H]2C)c1
InChIKey: QPYDPYTYFZJOHM-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)nn(C)c4n3)CC[C@H]2C)c1
InChIKey: DTNYTXMENRFBHO-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.53, ALogP 2.3, HBA 9, HBD 0, PSA 97.86, QED 0.48
Compound (SMILES): Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
InChIKey: YYZZNBPVRFCWEF-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: LCOLPIYEEOVJIY-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.5, ALogP 3.16, HBA 8, HBD 0, PSA 93.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)c(C)oc4n3)CC[C@H]2C)c1
InChIKey: KAUVENWIKOUYCS-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.53, ALogP 3.47, HBA 8, HBD 0, PSA 93.18, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: JCHZZFRXFBKQHC-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.57, ALogP 3.63, HBA 8, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: NKHPEHZRIFYPGM-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.52, ALogP 2.74, HBA 9, HBD 1, PSA 119.2, QED 0.51
Compound (SMILES): Cc1coc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: ROCGDCJOZCLRBC-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.49, ALogP 2.44, HBA 9, HBD 1, PSA 119.2, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4ccsc4n3)CC[C@H]2C)c1
InChIKey: XOEICXYQCMGMQQ-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: HZJTWMIUOYBHLN-CQSZACIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 434.53, ALogP 2.6, HBA 9, HBD 1, PSA 106.06, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4cc(C)sc4n3)CC[C@H]2C)c1
InChIKey: JNJOBZPIHMXOSP-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
InChIKey: ZKAWQNXBSWWWNG-CQSZACIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: LLMHHQJUBHBUPE-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: LSRYXWRLTUFERQ-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3)ccc1Oc1ccc(-c3cccnc3)cc12
InChIKey: BXMSMHWFQQRFMZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as inhibition of amyloid beta (1 to 40) production after 48 hrs by HTRF immunoassay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.47, ALogP 3.95, HBA 6, HBD 1, PSA 93.7, QED 0.52
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIKey: JCWKMXKBFBTZOR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 1 hr prior to testing measured after 1 hr by FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 487.44, ALogP 4.36, HBA 6, HBD 1, PSA 93.7, QED 0.42
Compound (SMILES): COc1ccc2c(c1C)CCc1ccc(-c3cncnc3)cc1C21N=C(N)N(C)C1=O
InChIKey: AZBRBAZMRUMCGI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using AbzSEVNLDAEFRDpa as substrate measured every 40 secs for 30 mins by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 413.48, ALogP 2.59, HBA 6, HBD 1, PSA 93.7, QED 0.7
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)C1=O
InChIKey: CQCYWEAFJHYRMA-KVWVKLNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of myc-his-tagged BACE ectodomain (1 to 454) secreted from HEK293 cells using Cy3-SEVNLDAEFK-Cy5Q-NH2 as substrate measured for 30 mins by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 3.34, HBA 5, HBD 1, PSA 91.71, QED 0.82
Compound (SMILES): COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
InChIKey: RECVUKARQVUVBY-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO
InChIKey: VRQFWSWBTGHUMK-LROBGIAVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescent P4 peptide from recombinant human MDM2 (18 to 125) expressed in Escherichia coli BL21(DE3) RIL expression system after 30 mins by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.97, ALogP 2.81, HBA 6, HBD 7, PSA 155.58, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccccc1
InChIKey: ZINAJZLZQYEGQO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescent P4 peptide from MDM2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.92, ALogP 4.13, HBA 3, HBD 3, PSA 102.5, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1
InChIKey: ZAOJHZGIRKVCBH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescent P4 peptide from MDM2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.36, ALogP 4.79, HBA 3, HBD 3, PSA 102.5, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1
InChIKey: AGRQHAQMUFKJFC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.9, ALogP 4.41, HBA 3, HBD 3, PSA 102.5, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: PESUUIPTWNTJKA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2cccc(Cl)c2)on1
InChIKey: LITPAOYSUGZCNV-ZBFHGGJFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 377.83, ALogP 1.46, HBA 5, HBD 2, PSA 95.67, QED 0.82
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-DEALAHyp-YIPD from VHL/elongins-B/elonginC (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): Oc1noc2cc(CCc3nn[nH]n3)ccc12
InChIKey: UYGMCOJDLBGYEQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/T cell factor (unknown origin)
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 231.22, ALogP 0.83, HBA 6, HBD 2, PSA 100.72, QED 0.69
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: SGTICZUBRHDIMI-QKDODKLFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Competitive binding affinity to human beta-catenin (142 to 686) assessed as inhibition of C-terminally fluorescein-labeled Tcf4 interaction after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): C[C@H](CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: XXVGIEKADYFHOF-UHNVWZDZSA-N
Target: D-alanyl-D-alanine dipeptidase (SINGLE PROTEIN), Enterococcus faecium
UniProt: Q06241
Assay: Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3) cells using D-alanyl-alpha-R-phenylthioglycine as substrate by colorimetric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 195.16, ALogP 0.28, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): C[C@@H](N)P(=O)(O)C[C@H](C(=O)O)c1ccccc1
InChIKey: TYMXOQASSFWOTM-WPRPVWTQSA-N
Target: D-alanyl-D-alanine dipeptidase (SINGLE PROTEIN), Enterococcus faecium
UniProt: Q06241
Assay: Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3) cells using D-alanyl-alpha-R-phenylthioglycine as substrate by colorimetric assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 257.23, ALogP 1.43, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CC(C)[C@H](CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: FNXVPMLEABPOHS-BQBZGAKWSA-N
Target: D-alanyl-D-alanine dipeptidase (SINGLE PROTEIN), Enterococcus faecium
UniProt: Q06241
Assay: Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3) cells using D-alanyl-alpha-R-phenylthioglycine as substrate by colorimetric assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 223.21, ALogP 0.92, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1cccc(=S)n1O)C(=O)O
InChIKey: CGTALJWGXQTLPE-RXMQYKEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 242.26, ALogP 0.66, HBA 5, HBD 3, PSA 91.56, QED 0.53
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
InChIKey: MUTGTTZIVAJIJK-GFCCVEGCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.33, ALogP 2.01, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCOCC1
InChIKey: VKEAJEPLJIBNFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.38, ALogP 5.14, HBA 7, HBD 1, PSA 55.46, QED 0.52
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCCCC1
InChIKey: IOIYMIJFZBAFTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.41, ALogP 6.29, HBA 6, HBD 1, PSA 46.23, QED 0.45
Compound (SMILES): CN1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1
InChIKey: YVKSIINQVAYIQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.42, ALogP 5.05, HBA 7, HBD 1, PSA 49.47, QED 0.52
Compound (SMILES): CCN1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1
InChIKey: JWXZCEDDPQFPQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.45, ALogP 5.44, HBA 7, HBD 1, PSA 49.47, QED 0.46
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCNCC1
InChIKey: LYVTZCGGMMILJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.39, ALogP 4.71, HBA 7, HBD 2, PSA 58.26, QED 0.53
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CNC1CCCCC1
InChIKey: LVFQIBCYIICVLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.43, ALogP 6.73, HBA 6, HBD 2, PSA 55.02, QED 0.38
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CNc1ccccc1Cl
InChIKey: MOMKOOVUTOVGDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.83, ALogP 7.57, HBA 6, HBD 2, PSA 55.02, QED 0.26
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CNc1cccc(Cl)c1
InChIKey: VJDKRXXRVLAOCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.83, ALogP 7.57, HBA 6, HBD 2, PSA 55.02, QED 0.26
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccccc2)C=C(c2ccccc2)N1
InChIKey: BQEPENVGAYBSNO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 5.03, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccc(Cl)cc1
InChIKey: ZJGPVZDOIBRGFP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.29, ALogP 5.56, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc(OC)cc1
InChIKey: JYPNNRSXCADAMA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 349.43, ALogP 4.26, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1cccc(OC)c1
InChIKey: AFNXKZTXBIZKJA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.88, ALogP 4.91, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc(C)cc1
InChIKey: WVBSXFXYFWMWMR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 333.43, ALogP 4.56, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1
InChIKey: FORZUEOUMKFCCC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 365.86, ALogP 5.07, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc([N+](=O)[O-])cc1
InChIKey: YYVSBISRUIKORF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 364.4, ALogP 4.16, HBA 5, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(C)cc2)=CC1c1ccccc1[N+](=O)[O-]
InChIKey: GRIPLABMJDOAPW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 378.43, ALogP 4.47, HBA 5, HBD 1, PSA 81.47, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1[N+](=O)[O-]
InChIKey: GGALZRHFGYBGFJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 398.85, ALogP 4.81, HBA 5, HBD 1, PSA 81.47, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3CN(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: RRLYHXUPURJIJM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 463.55, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3CN3CCCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: WJVDTQHJZJKLMJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 489.59, ALogP 4.57, HBA 8, HBD 2, PSA 110.82, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3CN3CCOCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VPODDVIXQZTAJG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 505.59, ALogP 3.81, HBA 9, HBD 2, PSA 120.05, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(N(C)C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: XXNVWTNREKGECR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.52, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN(C)C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DPPWGFZLKKSGLV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.55, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCCC4)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RNFKCZDHBABOPQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 489.59, ALogP 4.57, HBA 8, HBD 2, PSA 110.82, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCOCC4)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: LHYODZLDZIQFCQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 505.59, ALogP 3.81, HBA 9, HBD 2, PSA 120.05, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3N(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: CSFCQZGWCYRHAU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 449.52, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: XHCKXJQTGAAHKU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.55, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.37