lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCO)nc1
InChIKey: REPUMJFPOCVVOM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.32, ALogP 1.17, HBA 7, HBD 4, PSA 121.85, QED 0.54
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCc2ccccc2)nc1
InChIKey: BAIGZAHOGIALHP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.39, ALogP 3.38, HBA 6, HBD 3, PSA 101.62, QED 0.46
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(N2CCOCC2)nc1
InChIKey: MSURJHUBIRTHRQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 394.36, ALogP 1.61, HBA 7, HBD 2, PSA 102.06, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(CCC(F)(F)F)c1ccc(O)cc1
InChIKey: RMLDUHAMOFYZJD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.34, ALogP 3.25, HBA 4, HBD 2, PSA 77.84, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1[C@@H]2CC[C@H]1C[C@H](CO)C2
InChIKey: PJRCWIAFIRVEAJ-CNDDSTCGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 297.38, ALogP 1.32, HBA 4, HBD 2, PSA 77.84, QED 0.88
Compound (SMILES): Cc1ccc(O)c(CCNS(=O)(=O)c2ccc(O)cc2)c1
InChIKey: DJUMOZKOQYBUMU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.37, ALogP 1.93, HBA 4, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): CN(CC(C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: JWCFWKZDHJGUMW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.4, ALogP 1.92, HBA 4, HBD 2, PSA 77.84, QED 0.88
Compound (SMILES): CC(C)N(CC(C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: CMKSCKCUAREBBC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.45, ALogP 2.7, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): CCCCN(CC(C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: XLGJKKNASXOOKD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.48, ALogP 3.09, HBA 4, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: GYHSDCAQMDKVKI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 347.44, ALogP 2.45, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: GYHSDCAQMDKVKI-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.44, ALogP 2.45, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: GYHSDCAQMDKVKI-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.44, ALogP 2.45, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(CC(O)(c1ccccc1)C(F)(F)F)C1CC1
InChIKey: ZOLOAWKFEBAUGC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.41, ALogP 3, HBA 4, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): CCCCC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: LTHLLNWDSVMNLD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.52, ALogP 3.62, HBA 4, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1F
InChIKey: CDWQVKCIKWCXMQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 365.43, ALogP 2.59, HBA 4, HBD 2, PSA 77.84, QED 0.82
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1c(F)cccc1F
InChIKey: HQFAKOFDCPYPMP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.42, ALogP 2.73, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1cc[nH]n1
InChIKey: RIXVEKJKCQNAHN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 337.4, ALogP 1.18, HBA 5, HBD 3, PSA 106.52, QED 0.73
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FYFGRWOQQRABOK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in UAS cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.44, ALogP 2.16, HBA 5, HBD 3, PSA 98.07, QED 0.73
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(S(C)(=O)=O)cc3)c2n1
InChIKey: DEDMWAVNOQESDX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.53, ALogP 3.44, HBA 7, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): COc1ccc(-n2cnc3c(NC(C4CC4)C4CC4)nc(C)nc32)c(C)c1
InChIKey: RCQLVHRIOXVLQM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.47, ALogP 4.04, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): COc1ccc(-n2c(C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: QKPKNTCVFVGSEU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.47, ALogP 4.04, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): COc1ccc(-n2c(C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)c(C)c1
InChIKey: UZPJXDUEOHPKCO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.49, ALogP 4.35, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): COCc1nc2c(NC(C3CC3)C3CC3)nc(C)nc2n1-c1ccc(OC)cc1
InChIKey: LXJDCNMLHUREJI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.49, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.63
Compound (SMILES): COc1ccc(-n2c(CC3CC3)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: UZZOZZVNYNABCT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.53, ALogP 4.69, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COc1ccc(-n2c(CC(C)C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: HRHSMGILBUDBMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.55, ALogP 4.93, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): COc1ccc(-n2c(C3CCCO3)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: ZGQZTHWLDSRLAV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.53, ALogP 4.58, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C3CC(F)(F)C3)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: NTHFTLKKUFFWIM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.51, ALogP 5.25, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(C#N)cc3)c2n1
InChIKey: LAKFONGEXFWJAI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.45, ALogP 3.9, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(Cl)cc3)c2n1
InChIKey: GINZYERQOGPMHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.88, ALogP 4.69, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(F)cc3)c2n1
InChIKey: NWLOFQGUPKERLA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.43, ALogP 4.17, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCOc1ccc(-n2c(C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: UEXNITFRYZVFAP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.49, ALogP 4.43, HBA 6, HBD 1, PSA 64.86, QED 0.66
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)(F)F)cc3)c2n1
InChIKey: DHCPUHNMBGUDNF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.44, ALogP 4.93, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: LUSYJWLAUDXJHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.45, ALogP 4.63, HBA 6, HBD 1, PSA 64.86, QED 0.63
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3Cl)c2n1
InChIKey: DLFAZYMHUGUADW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 433.89, ALogP 5.29, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): COc1ccc(-n2c(C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)c(Cl)c1
InChIKey: IHGWZAGVLDUYIY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.91, ALogP 4.69, HBA 6, HBD 1, PSA 64.86, QED 0.65
Compound (SMILES): COc1cc(OC(F)F)ccc1-n1c(C)nc2c(NC(C3CC3)C3CC3)nc(C)nc21
InChIKey: XCBGBGCTCSPORT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 429.47, ALogP 4.64, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3F)c2n1
InChIKey: USZQGCIVJJMEQO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.44, ALogP 4.77, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): COc1ccc(-n2ncc3c(NC(C4CC4)C4CC4)nc(C)nc32)c(C)c1
InChIKey: AXXAYNKEFXYRBC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.47, ALogP 4.04, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-VFWMWCIBSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1570.83
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: HFRQHSFQIRQETC-XWEVEMRCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 512.78, ALogP 5.4, HBA 4, HBD 3, PSA 92.42, QED 0.47
Compound (SMILES): Cc1nnc(C2CCN(c3ccccn3)CC2)n1-c1ccccc1
InChIKey: HVGGDNWEFQHDDM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 319.41, ALogP 3.35, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): COc1ccc(-n2c(C)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIKey: KAEOYJPYGWYJDV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 349.44, ALogP 3.36, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1C1CCN(c2ccccn2)CC1
InChIKey: WKPUTGWASCNKOY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.44, ALogP 3.66, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(C)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIKey: SEXVTVLAOYMVCU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 333.44, ALogP 3.66, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1nnc(C2CCN(c3ccccn3)CC2)n1-c1ccc(C#N)cc1
InChIKey: FUFDDQTYCBJHQU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.42, ALogP 3.23, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): Cc1nnc(C2CCN(c3ccccn3)CC2)n1-c1ccc(C(F)(F)F)cc1
InChIKey: BBIMUOMBAXOPSX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.41, ALogP 4.37, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): Cc1nnc(C2CCN(c3ccccn3)CC2)n1-c1ccc(Cl)cc1
InChIKey: LBFJBVVULXJRNT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.86, ALogP 4.01, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1ccccc1
InChIKey: FZXACOHIPGHLNI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 333.44, ALogP 3.41, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1cccc(Cn2c(C)nnc2C2CCN(c3ccccn3)CC2)c1
InChIKey: CAWWYHJBQQRDKJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.47, ALogP 3.72, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1cccc(Cl)c1
InChIKey: BZQLNYLDFAQCPR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.88, ALogP 4.07, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): Cc1ccc(Cn2c(C)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIKey: KFELQHRSEJMEEJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.47, ALogP 3.72, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CCCCc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1ccccc1
InChIKey: IVIVLUOFVMHHJB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.52, ALogP 4.45, HBA 5, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): CCOCc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1ccccc1
InChIKey: WMEDONINTXICMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.49, ALogP 3.64, HBA 6, HBD 0, PSA 56.07, QED 0.63
Compound (SMILES): c1ccc(Cn2c(CN3CCOCC3)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIKey: UPEQTJKNKUIPFX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.55, ALogP 2.94, HBA 7, HBD 0, PSA 59.31, QED 0.61
Compound (SMILES): CN1CCN(Cc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)CC1
InChIKey: OFXZNPMLTFLPDY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.59, ALogP 2.85, HBA 7, HBD 0, PSA 53.32, QED 0.6
Compound (SMILES): O=C(O)COCc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1ccccc1
InChIKey: BICJPTCSQHMIAZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 407.47, ALogP 2.71, HBA 7, HBD 1, PSA 93.37, QED 0.61
Compound (SMILES): c1ccc(Cn2c(Cn3nccn3)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIKey: DYNBLKSCWUHNCT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.49, ALogP 2.75, HBA 8, HBD 0, PSA 77.55, QED 0.5
Compound (SMILES): Clc1cccc(Cn2c(Cn3nccn3)nnc2C2CCN(c3ccccn3)CC2)c1
InChIKey: UQUNYRCRIJTIHK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.94, ALogP 3.4, HBA 8, HBD 0, PSA 77.55, QED 0.46
Compound (SMILES): c1ccc(N2CCC(c3nnc4n3-c3ccccc3COC4)CC2)nc1
InChIKey: FBNZYCBVCFNRDW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.42, ALogP 3.08, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: CLDGOUPTBINSFX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.45, ALogP 3.38, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COc1ccc2c(c1)COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: GETBWECATPKZGG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 377.45, ALogP 3.09, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: AQPGHFQMSUAWHT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.87, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)-n1c(nnc1C1CCN(c3ccccn3)CC1)COC2
InChIKey: XBTIZEVGBVKGFT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 381.87, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Clc1cccc2c1COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: OAIAMBIVJLJTJI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.87, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): c1ccc(N2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)nc1
InChIKey: UFNVTSRFWHPLTQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.44, ALogP 2.65, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Clc1ccc2c(c1)CNCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: KNFCVXFTWCRXHI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.88, ALogP 3.3, HBA 6, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): CN1Cc2ccccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: FMXWVYWEWRLGDS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 360.47, ALogP 2.99, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: PTBYAHIQTXXDPH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.02, ALogP 2.82, HBA 7, HBD 0, PSA 87.46, QED 0.56
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: HOWZRGMUXMOUAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10932 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: DDQNBVZKZXCOQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7471 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: WWBXWWWAZYGPBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 26719 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.96, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12
InChIKey: ZVMAHZWUDYKAJT-RPCJCACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1c1cn[nH]c1C2
InChIKey: COGPSDSDJBWMRQ-JGCRXCKMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1F)C2
InChIKey: KYMTURMJKPIJCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(F)c1)C2
InChIKey: HWZSDECUKARGIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2
InChIKey: TXILJKJKOYLCFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 14431 nM (pChEMBL 4.840000152587891)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=C1OCCN1c1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIRONKBRYBENQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 39698 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.54, ALogP 4.62, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 29717 nM (pChEMBL 4.53000020980835)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-c3cncs3)cc1)C2
InChIKey: HNLSEAHZKDLOFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 18719 nM (pChEMBL 4.730000019073486)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BKTXASGLTRKYKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 18385 nM (pChEMBL 4.739999771118164)
Descriptors: MW 504.53, ALogP 4.62, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc3ccccc3[nH]1)C2
InChIKey: JPQZUJGQGYTZPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 40902 nM (pChEMBL 4.389999866485596)
Descriptors: MW 453.96, ALogP 4.17, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIKey: KDNVMLRNFBKRHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 39836 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1
InChIKey: LEBFIEKFLKFSDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 40248 nM (pChEMBL 4.389999866485596)
Descriptors: MW 453.45, ALogP 3.35, HBA 6, HBD 1, PSA 104.98, QED 0.65
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIKey: LFEROJSQMPEGCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 39980 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.51, ALogP 3.82, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): Cc1nnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CUGHGQZFDYOJGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 40716 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.96, ALogP 3.46, HBA 6, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): Cc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ROCXIAVBNAMBLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6346 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.89, ALogP 2.99, HBA 6, HBD 1, PSA 104.98, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1nc(C(F)(F)F)cs1)C2
InChIKey: SZVWQZIZRCBQFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 8989 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.48, ALogP 4.53, HBA 6, HBD 1, PSA 91.84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIKey: REEPZLFUFBRGRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.94, ALogP 3.15, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc[nH]n1)C2
InChIKey: GFLCDRXRUKOTNK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 42636 nM (pChEMBL 4.369999885559082)
Descriptors: MW 438.44, ALogP 2.78, HBA 5, HBD 2, PSA 107.63, QED 0.65
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1cccnc1OCCN1CCCC1
InChIKey: VHHUBERRCSTLTM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.41, ALogP 2.24, HBA 7, HBD 2, PSA 102.06, QED 0.63
Compound (SMILES): COCCNc1ncccc1Cn1c(=O)[nH]c2c(N)nc(C(F)(F)F)cc21
InChIKey: RAJSJXBZDGSFRG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.35, ALogP 1.83, HBA 7, HBD 3, PSA 110.85, QED 0.56
Compound (SMILES): COCCCN1CCN(c2ncccc2Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)CC1
InChIKey: NUWBMQWKPIMVOE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.48, ALogP 1.93, HBA 8, HBD 2, PSA 105.3, QED 0.51
Compound (SMILES): COCCN1CCN(c2ncccc2Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)CC1
InChIKey: COTHODXDMUACTH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 451.45, ALogP 1.54, HBA 8, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CN1CCN(CC2CCCN2c2ncccc2Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)CC1
InChIKey: QBBDTTRKGJBTQT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 490.53, ALogP 1.99, HBA 8, HBD 2, PSA 99.31, QED 0.56
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1cccnc1N1CCC[C@H]1CN1CCCC1
InChIKey: UEZUGDMQBMBALI-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.49, ALogP 2.83, HBA 7, HBD 2, PSA 96.07, QED 0.61
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccnc(OCCN2CCCC2)c1
InChIKey: NAKDSQGFQVPYRM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.41, ALogP 2.24, HBA 7, HBD 2, PSA 102.06, QED 0.63
Compound (SMILES): COCCNc1cc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)ccn1
InChIKey: AFPBHYVFUHMLHL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 382.35, ALogP 1.83, HBA 7, HBD 3, PSA 110.85, QED 0.56
Compound (SMILES): COCCCN1CCN(c2cc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)ccn2)CC1
InChIKey: JXCVCHGTSTZKQJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.48, ALogP 1.93, HBA 8, HBD 2, PSA 105.3, QED 0.51
Compound (SMILES): COCCN1CCN(c2cc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)ccn2)CC1
InChIKey: CEMLNKSODLVMHM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.45, ALogP 1.54, HBA 8, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CN1CCN(CC2CCCN2c2cc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)ccn2)CC1
InChIKey: DFNGPVQEHLHAMP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 490.53, ALogP 1.99, HBA 8, HBD 2, PSA 99.31, QED 0.56
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccnc(N2CCC[C@H]2CN2CCCC2)c1
InChIKey: LHAPMJGJXCWQIT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.49, ALogP 2.83, HBA 7, HBD 2, PSA 96.07, QED 0.61
Compound (SMILES): COCCNc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: DRTICTASLRMYOD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.35, ALogP 1.83, HBA 7, HBD 3, PSA 110.85, QED 0.56
Compound (SMILES): COc1cc2oc(C)c(C(=O)OC(C)(C)C)c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)O)cc2c1C(=O)OC(C)(C)C
InChIKey: NYKRGOFOSPCYMJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor XIa
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 634.66, ALogP 6.18, HBA 12, HBD 1, PSA 170.17, QED 0.16