lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc(F)c1F
InChIKey: DMVKBKUYHCUYLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.45, ALogP 6.92, HBA 4, HBD 1, PSA 48.05, QED 0.21
Compound (SMILES): O=C([C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
InChIKey: VZPRVDGTVZKWGG-NOCHOARKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 585.24, ALogP 6.19, HBA 4, HBD 1, PSA 38.82, QED 0.33
Compound (SMILES): Fc1cc(F)cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIKey: KPIMWNCJJPAYBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 553.46, ALogP 6.78, HBA 4, HBD 1, PSA 48.05, QED 0.28
Compound (SMILES): Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIKey: FLPVVIRZFZVXJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.42, ALogP 6.32, HBA 4, HBD 1, PSA 48.05, QED 0.24
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: JUZWMCRZHNBIHC-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 531.5, ALogP 6.89, HBA 4, HBD 1, PSA 48.05, QED 0.29
Compound (SMILES): COCC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: NTSVKAKPSQAZRL-DLUPVDQLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 567.22, ALogP 5.03, HBA 5, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): O=C([C@H]1CN(C2CCCC2)C[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
InChIKey: KDPONUBSAYPEAF-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.23, ALogP 5.93, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): OCc1cnc(N2CCN(c3nc(-c4ccccc4)c(-c4ccc(C(F)(F)F)cc4)[nH]3)CC2)c(Cl)c1
InChIKey: AMCYXPADENABGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.95, ALogP 5.63, HBA 5, HBD 2, PSA 68.28, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: NFMZQAXMFQBLNU-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.98, ALogP 6.02, HBA 5, HBD 2, PSA 68.28, QED 0.33
Compound (SMILES): O=C([C@H]1CN(C2CCCCC2)C[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
InChIKey: PECFGJOOKPMVNA-SAIUNTKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 577.26, ALogP 6.33, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): O=C([C@H]1CN(C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
InChIKey: KHEXESSWWLGQFI-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 579.23, ALogP 5.17, HBA 5, HBD 1, PSA 48.05, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2cc(F)c(F)c(F)c2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: XDNXJYNTLHMFAF-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 581.95, ALogP 6.44, HBA 5, HBD 2, PSA 68.28, QED 0.21
Compound (SMILES): CC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: SAYBEZPCCXEEGM-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 537.15, ALogP 4.54, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: REEPAUNHOHCKRW-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 551.18, ALogP 4.93, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): CCCC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: FUUADFNTJXNXJP-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 565.2, ALogP 5.32, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CC(C)C(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: CMQBDFKEZWLEQI-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.2, ALogP 5.17, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2)S1
InChIKey: XANYDTDNPVDRJP-APSNUPSMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.46, ALogP 4.66, HBA 6, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): O=C(C1CCCC1)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OGQIKHRXRFECBY-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 591.24, ALogP 5.71, HBA 4, HBD 1, PSA 55.89, QED 0.43
Compound (SMILES): CNCC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XLHGTHPTRYGVEO-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 566.19, ALogP 3.74, HBA 5, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): CC(N)C(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WYFPFUOSSIFWKQ-QAMDSPJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.19, ALogP 3.87, HBA 5, HBD 2, PSA 81.91, QED 0.51
Compound (SMILES): NCCC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: RTEWXBDAJXCHOU-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.19, ALogP 3.87, HBA 5, HBD 2, PSA 81.91, QED 0.48
Compound (SMILES): CC(C)C(N)C(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: BRSYMCZMJVASTK-AWZUCMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 594.24, ALogP 4.5, HBA 5, HBD 2, PSA 81.91, QED 0.45
Compound (SMILES): O=C([C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccncc3)CCCCC2)CC1
InChIKey: RZQPQZNRTRIAIA-SAIUNTKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 586.22, ALogP 5.59, HBA 5, HBD 1, PSA 51.71, QED 0.35
Compound (SMILES): O=C([C@H]1CNC[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccncc3)CCCCC2)CC1
InChIKey: UKXGHFGXEJAKMA-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.1, ALogP 3.67, HBA 5, HBD 2, PSA 60.5, QED 0.61
Compound (SMILES): CC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: SOVKLINKCSEJRT-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 538.14, ALogP 3.93, HBA 5, HBD 1, PSA 68.78, QED 0.58
Compound (SMILES): CCC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XMYJAXBXXMUADJ-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 552.16, ALogP 4.32, HBA 5, HBD 1, PSA 68.78, QED 0.53
Compound (SMILES): CCNC(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: DIYHOCNOCQSSTC-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 567.18, ALogP 4.12, HBA 5, HBD 2, PSA 80.81, QED 0.5
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: HABVGNDQIFPMBJ-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 574.19, ALogP 3.35, HBA 6, HBD 1, PSA 85.85, QED 0.52
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4F)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: NDTAGRYZZLDJDF-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.18, ALogP 5.54, HBA 4, HBD 1, PSA 38.82, QED 0.46
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4Cl)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: FLVCZSXXTUAQDL-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.64, ALogP 6.05, HBA 4, HBD 1, PSA 38.82, QED 0.42
Compound (SMILES): COc1ccccc1CNCC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: ICBIHFQQCZTDBA-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 567.22, ALogP 5.41, HBA 5, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4C(F)(F)F)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: MYAVYVFIGUUHEJ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 605.19, ALogP 6.42, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4OC(F)(F)F)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OYPQZIWOGTZHSR-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 621.19, ALogP 6.3, HBA 5, HBD 1, PSA 48.05, QED 0.36
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cccc(F)c4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: STPYEFLVJGTDLF-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 555.18, ALogP 5.54, HBA 4, HBD 1, PSA 38.82, QED 0.46
Compound (SMILES): COc1cccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)c1
InChIKey: FRVHFPVHFOCZKS-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.22, ALogP 5.41, HBA 5, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc(F)cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OYWNSCSUSYGJRN-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.18, ALogP 5.54, HBA 4, HBD 1, PSA 38.82, QED 0.46
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc(Cl)cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: DSVKUAQZLWIFGS-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 571.64, ALogP 6.05, HBA 4, HBD 1, PSA 38.82, QED 0.42
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: OZBJWYJPKIGZKH-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 567.22, ALogP 5.41, HBA 5, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc(C(F)(F)F)cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: YJCRHFHXSRNMBX-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 605.19, ALogP 6.42, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc([N+](=O)[O-])cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: SNYIAAKWONLIQQ-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 582.19, ALogP 5.31, HBA 6, HBD 1, PSA 81.96, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: GKBZIDAPUQDQQA-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 594.24, ALogP 5.36, HBA 5, HBD 2, PSA 67.92, QED 0.41
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc(N(C)C)cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: DZVVHXRWRSSYLZ-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 580.26, ALogP 5.47, HBA 5, HBD 1, PSA 42.06, QED 0.43
Compound (SMILES): COC(=O)c1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: BUAHBVOJSQIEGK-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 595.23, ALogP 5.19, HBA 6, HBD 1, PSA 65.12, QED 0.4
Compound (SMILES): CSc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: DQOPVQXAYWXMOM-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 583.29, ALogP 6.12, HBA 5, HBD 1, PSA 38.82, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: VTDVEUXJCSBBRN-SAIUNTKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 595.27, ALogP 6.19, HBA 5, HBD 1, PSA 48.05, QED 0.36
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc(F)cc4F)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: FNUGGCDLZJDZDX-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.17, ALogP 5.68, HBA 4, HBD 1, PSA 38.82, QED 0.44
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)c(OC)c1
InChIKey: VEEVBEYBFCDOJP-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.24, ALogP 5.42, HBA 6, HBD 1, PSA 57.28, QED 0.4
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)c(F)c1
InChIKey: JTBSIVANORDZHN-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccc5c(c4)OCO5)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: IGVZVMCDMFAJPR-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 581.2, ALogP 5.13, HBA 6, HBD 1, PSA 57.28, QED 0.47
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1F
InChIKey: UQIQXCRYYCAMIP-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
Compound (SMILES): COc1ccc(CN(C)CC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: VADTZUSEJIPJOH-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 581.25, ALogP 5.75, HBA 5, HBD 0, PSA 39.26, QED 0.38
Compound (SMILES): CCN(Cc1ccc(OC)cc1)CC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: CUGWDLKCQZFJAR-SAIUNTKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 595.27, ALogP 6.14, HBA 5, HBD 0, PSA 39.26, QED 0.33
Compound (SMILES): COc1ccc(CN(CC(C)C)CC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: WTMUDPZCTIRNOU-GPOMZPHUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 623.33, ALogP 6.78, HBA 5, HBD 0, PSA 39.26, QED 0.28
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)CC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1
InChIKey: IMMFFEVWPDDTMS-RGULYWFUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 687.37, ALogP 7.33, HBA 6, HBD 0, PSA 48.49, QED 0.2
Compound (SMILES): COc1ccc(CN(CC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)OC)cc1
InChIKey: ZDZFCDPVKZIKNA-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 597.24, ALogP 5.68, HBA 6, HBD 0, PSA 48.49, QED 0.33
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CN(C)Cc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OAUKSKAYBDDXLI-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 552.21, ALogP 5.14, HBA 5, HBD 0, PSA 42.92, QED 0.45
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: BKPZGMYGZNAAMM-UQAQOTMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.72, ALogP 3.43, HBA 6, HBD 2, PSA 108.63, QED 0.42
Compound (SMILES): CCN(Cc1ccncc1)CC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: YMWKOQNTBFPSFE-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 566.23, ALogP 5.53, HBA 5, HBD 0, PSA 42.92, QED 0.4
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(CCC)S(C)(=O)=O)c1
InChIKey: WRGYTFATDFTUGF-QUKDMSEQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 543.78, ALogP 4.21, HBA 6, HBD 2, PSA 108.63, QED 0.35
Compound (SMILES): CC(C)CN(Cc1ccncc1)CC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: MCKRYLUGFRPZHH-SAIUNTKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 594.29, ALogP 6.16, HBA 5, HBD 0, PSA 42.92, QED 0.33
Compound (SMILES): CCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(N(C)C[C@H]2C[C@@H]2C)n1)S(C)(=O)=O
InChIKey: RSJGSKPMYGFGRC-LBVMUVSTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.7, ALogP 3.04, HBA 6, HBD 2, PSA 108.63, QED 0.46
Compound (SMILES): CC(=O)N(Cc1ccncc1)CC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: JZSMIXXQZDFUGS-JSOSNVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.22, ALogP 5.05, HBA 5, HBD 0, PSA 59.99, QED 0.44
Compound (SMILES): COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: PERYOEDVWFOENR-XGARDCMYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.67, ALogP 1.88, HBA 7, HBD 2, PSA 117.86, QED 0.45
Compound (SMILES): COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIKey: YPMRCKYXIASEOW-UQAQOTMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.72, ALogP 2.66, HBA 7, HBD 2, PSA 117.86, QED 0.41
Compound (SMILES): CCOC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIKey: XMJFCPSVBYPKJQ-PQVVKJAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.75, ALogP 3.05, HBA 7, HBD 2, PSA 117.86, QED 0.37
Compound (SMILES): COCCN(C[C@H]1C[C@@H]1C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)COC)cc(N(C)S(=O)(=O)C(C)C)n1
InChIKey: MFHZKDPQWMOWSP-QUKDMSEQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 575.78, ALogP 2.68, HBA 8, HBD 2, PSA 127.09, QED 0.31
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: DWSKUCKCKWZRHM-RYRVMRHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat recombinant mu opioid receptor expressed in C6 cells
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 444.58, ALogP 3.99, HBA 4, HBD 2, PSA 57.72, QED 0.64
Compound (SMILES): COc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: DCARXLWLPRTJDD-XSBVVTFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.55, ALogP 3.69, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: DKBVVKQGKJTCLS-NQHRYMMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat recombinant mu opioid receptor expressed in C6 cells
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.51, ALogP 3.21, HBA 4, HBD 2, PSA 57.72, QED 0.69
Compound (SMILES): COc1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NGVIJPSZRGAUGY-AGILITTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CS(=O)(=O)N(CC(=O)O)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: YUHHWFRRCMUUPA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.18, ALogP 0.37, HBA 5, HBD 3, PSA 140.4, QED 0.65
Compound (SMILES): Cc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1N(CC(=O)O)S(C)(=O)=O
InChIKey: LWEKKTGHNHMKQC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.76, ALogP 0.03, HBA 5, HBD 3, PSA 140.4, QED 0.66
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CC(=O)O)S(C)(=O)=O)c1Cl
InChIKey: JQCXJCAKYWSWCH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.76, ALogP 0.03, HBA 5, HBD 3, PSA 140.4, QED 0.66
Compound (SMILES): Cc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1N(CCO)S(C)(=O)=O
InChIKey: RLDHUUSTKGDPRN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.78, ALogP -0.06, HBA 5, HBD 3, PSA 123.33, QED 0.67
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CCO)S(C)(=O)=O)c1Cl
InChIKey: NNSHHXIXGTWGBU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.78, ALogP -0.06, HBA 5, HBD 3, PSA 123.33, QED 0.67
Compound (SMILES): CCc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1N(CCO)S(C)(=O)=O
InChIKey: KPJQYJFARZZVCH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.81, ALogP 0.19, HBA 5, HBD 3, PSA 123.33, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CCCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: PPZNXMFRWJRGBP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.23, ALogP 0.67, HBA 5, HBD 3, PSA 123.33, QED 0.66
Compound (SMILES): CC(O)CN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: OPOXCSGASPSQQJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.23, ALogP 0.67, HBA 5, HBD 3, PSA 123.33, QED 0.67
Compound (SMILES): COc1cccc(CN(c2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)S(C)(=O)=O)c1
InChIKey: PWASGNSKQZGAOY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.3, ALogP 2.5, HBA 5, HBD 2, PSA 112.33, QED 0.59
Compound (SMILES): CS(=O)(=O)N(Cc1cccc(F)c1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: GWNYHPWPLXZFSR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.26, ALogP 2.63, HBA 4, HBD 2, PSA 103.1, QED 0.62
Compound (SMILES): CS(=O)(=O)N(CC1CCCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: FXDPOUZVXKECRF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.29, ALogP 1.86, HBA 5, HBD 2, PSA 112.33, QED 0.73
Compound (SMILES): CS(=O)(=O)N(CC1CCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: SWFKXMNJMPJPOU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 408.26, ALogP 1.47, HBA 5, HBD 2, PSA 112.33, QED 0.74
Compound (SMILES): CCOCCOCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: ILSICJGDEGZBHX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.31, ALogP 1.34, HBA 6, HBD 2, PSA 121.56, QED 0.45
Compound (SMILES): COCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: RPBJCAXNIIFIFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.23, ALogP 0.94, HBA 5, HBD 2, PSA 112.33, QED 0.75
Compound (SMILES): COCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: HCVVJCJMDGFGMO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.25, ALogP 1.33, HBA 5, HBD 2, PSA 112.33, QED 0.57
Compound (SMILES): CCOCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: QWEWDXWTGWPOGC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.25, ALogP 1.33, HBA 5, HBD 2, PSA 112.33, QED 0.57
Compound (SMILES): CCOCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: GBHJMZUFJRCQDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.28, ALogP 1.72, HBA 5, HBD 2, PSA 112.33, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: YFJDLZNHABYACJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.2, ALogP 2.24, HBA 4, HBD 2, PSA 103.1, QED 0.74
Compound (SMILES): COCCCN(c1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: WNWRXBNCDMTPAX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.81, ALogP 0.67, HBA 5, HBD 2, PSA 112.33, QED 0.58
Compound (SMILES): COCCN(c1c(Cl)c(C)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: BCDCSJRVBJPNBV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 361.81, ALogP 0.59, HBA 5, HBD 2, PSA 112.33, QED 0.76
Compound (SMILES): COCCN(c1c(C)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: QAEGBUUUKIIAML-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.81, ALogP 0.59, HBA 5, HBD 2, PSA 112.33, QED 0.76
Compound (SMILES): CCc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CCCOC)S(C)(=O)=O)c1Cl
InChIKey: YIKXBWQRHOAYSJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.86, ALogP 1.23, HBA 5, HBD 2, PSA 112.33, QED 0.55
Compound (SMILES): CCS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: MVGABTCTHPSFLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.22, ALogP 2.63, HBA 4, HBD 2, PSA 103.1, QED 0.71
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: WZBKUESQVZMMIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.56, ALogP 4.23, HBA 5, HBD 0, PSA 54.9, QED 0.57
Compound (SMILES): CCN1C(=O)COc2ccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: AVSPJTOPUUMEGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 459.59, ALogP 4.62, HBA 5, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C(C)C)C(=O)CO5)CC3)cccc2n1
InChIKey: JWONPKLHXBYJHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 473.62, ALogP 5.01, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: JXYPPXBLBAOPFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.52, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: INTNFBLOCHQCER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 460.58, ALogP 3.49, HBA 6, HBD 0, PSA 58.14, QED 0.54
Compound (SMILES): CCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: VIFANYIGAFDRKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 474.61, ALogP 3.88, HBA 6, HBD 0, PSA 58.14, QED 0.49
Compound (SMILES): CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: GHBSODKXXQMXAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 0, PSA 58.14, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CC(C)C)C(=O)CO5)CC3)cccc2n1
InChIKey: FBMSAIJAXIAMBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.63, ALogP 4.12, HBA 6, HBD 0, PSA 58.14, QED 0.48
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): CC(C)C(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIKey: ZFXDDXAVZDTACE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at androgen receptor expressed in COS cells by whole cell binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.13, ALogP 4.28, HBA 2, HBD 2, PSA 48.91, QED 0.87
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): N#CCC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIKey: ZAGYBVFWQUATCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.09, ALogP 3.53, HBA 3, HBD 2, PSA 72.7, QED 0.89
Compound (SMILES): C=CC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIKey: HEDZSNUSVHSSQI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at androgen receptor expressed in COS cells by whole cell binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.09, ALogP 3.81, HBA 2, HBD 2, PSA 48.91, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(O)cc3)c1C2
InChIKey: YXCSLEHSWRLDHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.34, ALogP 3.37, HBA 4, HBD 2, PSA 67.37, QED 0.61
Compound (SMILES): CCSCC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIKey: KZYNYNVUUWUYNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at androgen receptor expressed in COS cells by whole cell binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.2, ALogP 4.37, HBA 3, HBD 2, PSA 48.91, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C#N)cc3)c1C2
InChIKey: ORPCRBXJZRMHSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 317.35, ALogP 3.54, HBA 4, HBD 1, PSA 70.93, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C(=O)O)cc3)c1C2
InChIKey: BFQHFSRDZYWKHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.35, ALogP 3.36, HBA 4, HBD 2, PSA 84.44, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(CO)cc3)c1C2
InChIKey: DMSGJLQCBOZSLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.36, ALogP 3.16, HBA 4, HBD 2, PSA 67.37, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(CN)cc3)c1C2
InChIKey: VRXHEDGOKHEJAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 321.38, ALogP 3.12, HBA 4, HBD 2, PSA 73.16, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(N)cc4)cc3)c1C2
InChIKey: AYPPNIJDOCBYTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.45, ALogP 4.91, HBA 4, HBD 2, PSA 73.16, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4cccc(N)c4)cc3)c1C2
InChIKey: KOBAJBSVGOQLPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 4.91, HBA 4, HBD 2, PSA 73.16, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(Br)cc3)c1C2
InChIKey: FPFABRQYYDMQCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.23, ALogP 4.43, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccncc4)cc3)c1C2
InChIKey: FGZBEXFYVOOWFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 4.73, HBA 4, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccccc2)n1CC1CC1
InChIKey: WDOOWFRBACDILW-ZZEZOPTASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 328.48, ALogP 4.31, HBA 3, HBD 0, PSA 34.36, QED 0.83