lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(-c4ccncc4)cc3)C2)cc1
InChIKey: YQAQSQXDPXHNEZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.69, ALogP 5.96, HBA 4, HBD 0, PSA 67.34, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCCCC4)cc3)C2)cc1
InChIKey: PVEBDTZFXOULAP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.74, ALogP 5.89, HBA 4, HBD 0, PSA 57.69, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]2)cc1
InChIKey: BIJIVSPFADJGFP-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 acid-induced calcium influx at pH 5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 441.38, ALogP 4.84, HBA 4, HBD 1, PSA 48.05, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCOCC4)cc3)C2)cc1
InChIKey: PWPVQURQQCHAFH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.71, ALogP 4.73, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): Cc1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: IUPFDVMGTMCZRO-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 acid-induced calcium influx at pH 5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 455.41, ALogP 5.14, HBA 4, HBD 1, PSA 48.05, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2Cl)cc1
InChIKey: BTYALXYBVLKQFV-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 acid-induced calcium influx at pH 5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 475.82, ALogP 5.49, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): COC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: NBKDYHQVHPQTED-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 acid-induced calcium influx at pH 5
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 499.42, ALogP 4.62, HBA 6, HBD 1, PSA 74.35, QED 0.42
Compound (SMILES): CC(C)N1CCN(C(=O)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JSDJLJREZXCISB-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 acid-induced calcium influx at pH 5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 595.59, ALogP 5, HBA 6, HBD 1, PSA 71.6, QED 0.42
Compound (SMILES): CC(C)CN1CCCCC1CNC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: VXQJDXAWIYEKSX-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 acid-induced calcium influx at pH 5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 637.67, ALogP 6.08, HBA 6, HBD 2, PSA 80.39, QED 0.29
Compound (SMILES): O=C(NCC1CCCCN1)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: PMASSUQNNSJZIK-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 acid-induced calcium influx at pH 5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 581.56, ALogP 4.71, HBA 6, HBD 3, PSA 89.18, QED 0.37
Compound (SMILES): CCN1CCCC1CNC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: ARPWLKSAHLVWRY-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 acid-induced calcium influx at pH 5
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 595.59, ALogP 5.05, HBA 6, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccccc2)c1
InChIKey: NOHGGUSYSFRMJV-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 acid-induced calcium influx at pH 5
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.48, ALogP 6.5, HBA 4, HBD 1, PSA 48.05, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MWSILSZDKOSYTM-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 acid-induced calcium influx at pH 5
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 585.47, ALogP 7.52, HBA 4, HBD 1, PSA 48.05, QED 0.25
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.45, ALogP 6.92, HBA 4, HBD 1, PSA 48.05, QED 0.21
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.5, ALogP 6.89, HBA 4, HBD 1, PSA 48.05, QED 0.29
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1000 nM (pChEMBL 6)
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 acid-induced calcium influx at pH 5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 581.95, ALogP 6.44, HBA 5, HBD 2, PSA 68.28, QED 0.21
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.22, ALogP 5.41, HBA 5, HBD 1, PSA 48.05, QED 0.44
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 571.64, ALogP 6.05, HBA 4, HBD 1, PSA 38.82, QED 0.42
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.26, ALogP 5.47, HBA 5, HBD 1, PSA 42.06, QED 0.43
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
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(F)c1
InChIKey: JTBSIVANORDZHN-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
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: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
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 assessed as sAPPNF accumulation
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 515.72, ALogP 3.43, HBA 6, HBD 2, PSA 108.63, QED 0.42
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 assessed as sAPPNF accumulation
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 543.78, ALogP 4.21, HBA 6, HBD 2, PSA 108.63, QED 0.35
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 assessed as sAPPNF accumulation
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 501.7, ALogP 3.04, HBA 6, HBD 2, PSA 108.63, QED 0.46
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 assessed as sAPPNF accumulation
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
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 assessed as sAPPNF accumulation
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
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 assessed as sAPPNF accumulation
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
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 assessed as sAPPNF accumulation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]p-Cl-DPDPE from rat recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: 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 = 58 nM (pChEMBL 7.239999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]p-Cl-DPDPE from rat recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.25, ALogP 1.33, HBA 5, HBD 2, PSA 112.33, QED 0.57
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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.2, ALogP 2.24, HBA 4, HBD 2, PSA 103.1, QED 0.74
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 = 20 nM (pChEMBL 7.699999809265137)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
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]WAY 100635 from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
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: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.48, ALogP 4.31, HBA 3, HBD 0, PSA 34.36, QED 0.83
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Br)c2)n1CC1CC1
InChIKey: NGBMQCUWIZPJCG-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.38, ALogP 5.07, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(OC(F)(F)F)c2)n1CC1CC1
InChIKey: FLYCNFMYRXXCOY-MOHJPFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.48, ALogP 5.21, HBA 4, HBD 0, PSA 43.59, QED 0.69
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: ONKRCYRPFLCEQL-MOHJPFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.48, ALogP 5.33, HBA 3, HBD 0, PSA 34.36, QED 0.69
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccccc2C(F)(F)F)n1CC1CC1
InChIKey: DFPGZEGZMMKWOC-MOHJPFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.48, ALogP 5.33, HBA 3, HBD 0, PSA 34.36, QED 0.69
Compound (SMILES): COCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: WOOLJWGVJCDMEU-QJOMJCCJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.47, ALogP 4.56, HBA 4, HBD 0, PSA 43.59, QED 0.76
Compound (SMILES): CCOCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: WCVDFGYSWQKAQI-MOHJPFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.49, ALogP 4.95, HBA 4, HBD 0, PSA 43.59, QED 0.65
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2Cl)n1CC1CC1
InChIKey: JOWJAJGVWYEJGH-BWAHOGKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.92, ALogP 5.98, HBA 3, HBD 0, PSA 34.36, QED 0.59
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2Cl)n1CC1CC1
InChIKey: FONNLSRQODSVPE-BWAHOGKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.92, ALogP 5.98, HBA 3, HBD 0, PSA 34.36, QED 0.59
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1
InChIKey: FDQPKQBWLVQVKC-BWAHOGKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.47, ALogP 5.46, HBA 3, HBD 0, PSA 34.36, QED 0.61
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)c(C)n1CC1CC1
InChIKey: RWPLAHLWOIJVAB-PLRJNAJWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.51, ALogP 5.63, HBA 3, HBD 0, PSA 34.36, QED 0.65
Compound (SMILES): COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)c(C)n1CC1CC1
InChIKey: UBYJCLVXLMEREE-PLRJNAJWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.5, ALogP 5.33, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2N(C)C)n1CC1CC1
InChIKey: BLBIJEGJALRLOC-QOMWVZHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human CB1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.55, ALogP 5.39, HBA 4, HBD 0, PSA 37.6, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4nn[nH]n4)cc3)c1C2
InChIKey: NDAAHSGATZAMOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.38, ALogP 2.85, HBA 6, HBD 2, PSA 101.6, QED 0.51
Compound (SMILES): COc1cc(C#Cc2[nH]nc3c2Cc2cc(OC)c(OC)cc2-3)ccc1O
InChIKey: MPWLZTAOZDBWMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.39, ALogP 3.11, HBA 5, HBD 2, PSA 76.6, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)nc3)c1C2
InChIKey: ZPIWAGFWLSIMFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 385.42, ALogP 4.43, HBA 5, HBD 2, PSA 80.26, QED 0.48
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2ccccc12
InChIKey: YOLWLBZFKFREBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.45, ALogP 3.65, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2ccccc12
InChIKey: GNEBUQTZKVXTKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.46, ALogP 3.74, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): COC(=O)c1ccnc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: QEUHNGLNTGDSQX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)O)ccn1
InChIKey: YEWWNCGLLYVLPS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.48, ALogP 4.27, HBA 4, HBD 2, PSA 88.52, QED 0.75
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCc2ccco2)ccn1
InChIKey: FJOKEPFTMZTYDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.46, QED 0.46
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCc2ccncc2)ccn1
InChIKey: JBPPWJQAFFNTHJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 510.64, ALogP 4.93, HBA 5, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCCn2ccnc2)ccn1
InChIKey: QUWBNMYILIJKRQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.64, ALogP 4.58, HBA 6, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: KXAKUYHOMVNFBQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.04, ALogP 6.47, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): NC(=O)c1ccnc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: JOJWHUPSORPQDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.5, ALogP 3.67, HBA 4, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): COC(=O)c1cncc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: OASPCDILGCFCDY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)O)c1
InChIKey: RDQSNARBRVOISS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 4.27, HBA 4, HBD 2, PSA 88.52, QED 0.75
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCc2ccco2)c1
InChIKey: RHDUIDGQTRHIQT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.46, QED 0.46
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCCc2ccncc2)c1
InChIKey: PBAQWBCTWPMCBU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 4.93, HBA 5, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCCCn2ccnc2)c1
InChIKey: APWXLRMFNDETFR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 4.58, HBA 6, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): NC(=O)c1cncc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: RNKGSWWPDQQSGF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.67, HBA 4, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2ccccc12
InChIKey: JFSNQOXGPKPECX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.44, ALogP 3.78, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: ICKHQBFMNJZNAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.89, ALogP 4.3, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
InChIKey: ACCULLWIBRVLMN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.88, ALogP 4.44, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(F)cc4)CC3)nc12
InChIKey: LOFDUAJQRUYHBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P18493
Assay: Inhibition of calf thymus PARP-1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.46, ALogP 4.09, HBA 3, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2c(Cl)cccc12
InChIKey: ZUWRJCHNQXZPKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.91, ALogP 4.39, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
InChIKey: NDFQKILREVNCLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.9, ALogP 4.53, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): Cc1cc(Sc2cc(C#CCN3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: XKBOWVVNDOSFQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 566.6, ALogP 5.11, HBA 6, HBD 1, PSA 71.89, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-42 formation LPECL assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)ccc21
InChIKey: CWFKSHWAQPOKQP-YRNVUSSQSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.27, ALogP 2.76, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIKey: WIUDNDXMQHQJIL-QLAZATLASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.63, ALogP 6.88, HBA 4, HBD 0, PSA 55.73, QED 0.45
Compound (SMILES): C=C1OC(C)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIKey: YISCUJJPIJSXKK-ONBAZCQBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.6, ALogP 6.49, HBA 4, HBD 0, PSA 55.73, QED 0.48
Compound (SMILES): C=C1OC=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIKey: YIMHWIPPIFQTPY-QYQUYBGJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 55.73, QED 0.52
Compound (SMILES): C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: QVAJVVLNYGAVHR-QLAZATLASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.66, ALogP 6.74, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): C=C1OC(C)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: DUAREOBRKPUOBM-ONBAZCQBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.63, ALogP 6.35, HBA 4, HBD 0, PSA 41.9, QED 0.52
Compound (SMILES): C=C1OC=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: HEDVRZZOBZFHBU-QYQUYBGJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 442.6, ALogP 5.96, HBA 4, HBD 0, PSA 41.9, QED 0.57
Compound (SMILES): C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(F)c3)C[C@@]12C
InChIKey: ZPVXFZZEEBNOSH-YVAAILABSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.6, ALogP 6.83, HBA 4, HBD 0, PSA 47.89, QED 0.48