lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-JWQCQUIFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): C=C(Cl)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: FFJHGSVQZVEPST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.3, ALogP 4.09, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: BKEJZGUHRMPHFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.84, ALogP 3.36, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: PLCUFCIVSDOHPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.87, ALogP 3.75, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: AIVPFDDXUIQFAS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.9, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): C=C(C)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: DJZXYCWDSWBPFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.88, ALogP 3.91, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: ZWTXLFQWYYTSCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.9, ALogP 3.99, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC(C)(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: FWGSEKBVXZXUET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.95, ALogP 4.77, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCC(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: RFYJQDARMQPLBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.95, ALogP 4.77, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC2CCCCC2)c2cc(Cl)ccc2CO)cc1
InChIKey: ZUVKOTROYDETSO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.96, ALogP 4.92, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cc(Cl)ccc2CO)C(C)CC(C)(C)C)cc1
InChIKey: LVTFUIQRTNZOGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.98, ALogP 5.16, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cc(Cl)ccc2CO)C(C)C2CCCCC2)cc1
InChIKey: OHUNPIUVKQUKEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.99, ALogP 5.3, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CCC(CC)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: AYAXCBOADSEVRW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccccc1
InChIKey: UPDUYUXEJPRPQP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.9, ALogP 4.22, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(CC)cc1
InChIKey: IDTLQKORIRXNPU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.95, ALogP 4.78, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: HDKIHBKIKZJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.98, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1cccc(C)c1
InChIKey: JSUIRVYWNCMFRL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(F)cc1
InChIKey: OXDRUSUGTYNQAM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.89, ALogP 4.36, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: FIBNDASOWKUFPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.79, ALogP 4.98, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVAXCDFYKXYUNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.34, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZSIJLACSNPTDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.9, ALogP 5.24, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: JVTBVFIJWURDDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.91, ALogP 4.09, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GFFWDASSKNDNQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.92, ALogP 4.22, HBA 4, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: KYSMQITZYFWIGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.79, ALogP 5.52, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: SSAGACZMJCYUGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.79, ALogP 5.52, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZQYXEYYRAMWFDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.23, ALogP 6.18, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AEHTZESQBYHSRV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.26, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FBUMZIOJTRMPJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.32, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)CC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JMFPNAQZNGBMQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.37, ALogP 5.12, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(CCF)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HUHQKIHUHFDTTD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.31, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CC(CCCF)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IJJGIPBZVZVSCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.33, ALogP 4.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC(C1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WZELMIGAHJXWFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.33, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C1CCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OCVSOISGGAYYKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.35, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(C1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QFAZGRCQNSLFAZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.38, ALogP 5.26, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(C1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SUYIHEGPYVNQBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.41, ALogP 5.65, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGUUKVAZOCMGFC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.81, ALogP 6.1, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CC(Cc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RAFYYZKZNFJMJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.39, ALogP 5.31, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC(c1ccc2ccccc2c1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICXUQBGVABCBTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.42, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): C/C=C/C(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: COYSKMOPPDEVFR-ONEGZZNKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.33, ALogP 4.65, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: OSHRDPYOVIJFMF-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.9, ALogP 4.13, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: OSHRDPYOVIJFMF-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.9, ALogP 4.13, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVAXCDFYKXYUNJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.34, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): C=CC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: INNCORFAGBQIBY-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.33, ALogP 4.65, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): C[C@H](CCc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FRHYYMZXUMYAEY-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.41, ALogP 5.7, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKWFVZWLUGNVAC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.37, ALogP 5.26, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=C2\SC(=S)NC2=O)c1SCc1ccc(Cl)cc1
InChIKey: CVYPRDPBCXSVBN-WDZFZDKYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4 by FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 449.93, ALogP 4.87, HBA 6, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=C2\SC(=S)NC2=O)c1SCc1ccc(C(C)(C)C)cc1
InChIKey: RRSAHIMLNSKPGX-ZROIWOOFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4 by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 471.6, ALogP 5.52, HBA 6, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: PMRPPULYFDNTHJ-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PMRPPULYFDNTHJ-XZOQPEGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.94, ALogP 3.63, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: RTMFXQXENIODOP-PIBDYAPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.59, ALogP 3.51, HBA 4, HBD 2, PSA 104.86, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: FIUKRBJFYYATCX-DLBZAZTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 8871 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: GSQQRIKCCGDNLT-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3601 nM (pChEMBL 5.440000057220459)
Descriptors: MW 472.05, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: WJWXNUKTBZWHEM-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.52, ALogP 2.64, HBA 4, HBD 2, PSA 90.87, QED 0.69
Compound (SMILES): CCCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: NUDLRTRFTPFSAY-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.55, ALogP 3.03, HBA 4, HBD 2, PSA 90.87, QED 0.51
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: VVHUWYGKZMJRGQ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 446.55, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: DBTAFVWECVTPIH-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.55, ALogP 3.9, HBA 4, HBD 2, PSA 90.87, QED 0.57
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: PPAVFGFEUHBOOI-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.53, ALogP 3.43, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1
InChIKey: BLJCHCQOTFBOAT-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.58, ALogP 3.28, HBA 4, HBD 2, PSA 90.87, QED 0.65
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIKey: YVQGJQPDTQFQQT-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.58, ALogP 4.29, HBA 4, HBD 2, PSA 90.87, QED 0.55
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCCC1
InChIKey: ADNVRQBIELTLTL-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.55, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YVGUPZPDDUYAMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 359.47, ALogP 3.86, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YGZRHRGVBAFDQH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: CNMHUHSHOVUXGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): O=C(C1CC1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: NKAKJWSSNAIWPI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 385.51, ALogP 4.25, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: ZQBFRRFJUROTFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 401.55, ALogP 4.89, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XESIYKHUDOXYHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 389.5, ALogP 3.49, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XPMIRPBLLVUYCU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 435.57, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XHGVOFUYLQFSIW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 421.54, ALogP 5.15, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1
InChIKey: DMVZSSRQHPZHFZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 449.6, ALogP 5.77, HBA 3, HBD 0, PSA 38.13, QED 0.39
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c(C)c1
InChIKey: KDRSVMMLANQJKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 463.63, ALogP 6.08, HBA 3, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: IAMBMGDQOUFIKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 557.54, ALogP 7.19, HBA 3, HBD 0, PSA 38.13, QED 0.24
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
InChIKey: TXWOTCVSUZXJMH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 403.53, ALogP 4.05, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cccs3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: IAGWDWIHBNPLAW-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 500.62, ALogP 3.88, HBA 5, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: OOEUBHQWKQXOAB-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 530.58, ALogP 4.1, HBA 4, HBD 2, PSA 90.87, QED 0.47
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: TYRNAGDUEHYUJW-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 516.55, ALogP 3.71, HBA 4, HBD 2, PSA 90.87, QED 0.49
Compound (SMILES): CC(C)CCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: XLPQYPXPTMEQNC-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 528.58, ALogP 4.29, HBA 4, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: WYYHNVBQKJKEOX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 447.54, ALogP 3.27, HBA 6, HBD 0, PSA 73.66, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YOQLKBGBIOAQRL-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.55, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(c1ccccc1)n1ccnc1C1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: JXUWRZZEVUREMV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 435.57, ALogP 5.71, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): COC(=O)c1cccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: DCXNTSYCYUPHPH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 479.58, ALogP 4.94, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: PPYFVEDKELWYPU-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 554.61, ALogP 4.83, HBA 4, HBD 2, PSA 90.87, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: QNBATKVAWDUJBE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 479.58, ALogP 4.94, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)c2ccccc2-c2ccccc21
InChIKey: XBYFUOTUGGJJPQ-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.59, ALogP 4.35, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: SQWPVZNZZYYIEF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 520.68, ALogP 5.64, HBA 4, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: XCQZOSJEXBZVBN-YADHBBJMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 530.55, ALogP 3.22, HBA 5, HBD 3, PSA 111.1, QED 0.39
Compound (SMILES): COC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: JPBWDCWBMKUIAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 375.47, ALogP 4.08, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: AZBQJEQJQPTVRH-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.52, ALogP 2.75, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: IDNSINQXOXDMHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 2763 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.5, ALogP 4.47, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: MYVZSNZLGIJIOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 403.53, ALogP 4.86, HBA 4, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: FUSBMRJPBQTQFI-JTHBVZDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 544.57, ALogP 3.61, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CCCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: AYZIEZVCYWKWBL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 417.55, ALogP 5.25, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YCIRGESZBXDDDZ-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.55, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CC(C)OC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: LFIFXAGOMGUFLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 403.53, ALogP 4.86, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C(OC1CCCCC1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: PUWQRUKUNAWTMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 443.59, ALogP 5.78, HBA 4, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CC(C)CC(F)(F)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YQYANUNHKQWXMY-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 469.53, ALogP 4.41, HBA 3, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SVTNFNAXOFWCDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 417.55, ALogP 5.25, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-JWQCQUIFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: BCRXLZJWBFEGPG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 451.57, ALogP 5.65, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
InChIKey: AZPCCLQAOVOOKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 403.53, ALogP 5.03, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: ODJWHQQYADUVIQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.61, ALogP 5.54, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(OC)c2)CC1
InChIKey: JFTAXZGFKWLKGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 419.53, ALogP 4.48, HBA 5, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(OC)cc2)CC1
InChIKey: GQSKSRBQNNHZCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 419.53, ALogP 4.48, HBA 5, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(F)c2)CC1
InChIKey: XYMHPEZKUBNUAB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 407.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(F)cc2)CC1
InChIKey: KIOBRTQKKXXNTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 407.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(O)cc2)CC1
InChIKey: KPOBZMXBVODHGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 405.5, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC#N)cc2)cc2ccccc21
InChIKey: DJJZHQMUPSIXOU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.43, ALogP 5.55, HBA 4, HBD 0, PSA 55.02, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: LJZHXWZDNFILOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 447.54, ALogP 4.26, HBA 6, HBD 0, PSA 73.66, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2-c2ccc3ccccc3c2C)CC1
InChIKey: BFPGOVZCJLJTRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 439.56, ALogP 5.87, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)O)cc2)cc2ccccc21
InChIKey: MKCFFUAMLVRSKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 365.43, ALogP 5.11, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(N)=O)cc2)cc2ccccc21
InChIKey: UGGWFWBEVUZUOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.45, ALogP 4.51, HBA 4, HBD 1, PSA 74.32, QED 0.74
Compound (SMILES): N#CCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1
InChIKey: QTTITSQRAWWOBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.42, ALogP 5.45, HBA 3, HBD 0, PSA 45.79, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2CC2CCCCC2)CC1
InChIKey: PPAOBNVGWZASJZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 395.55, ALogP 5, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2C/C=C/c2ccccc2)CC1
InChIKey: RJCPDKHBRVKZGA-FMIVXFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 415.54, ALogP 5.13, HBA 4, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: IDIKHMOAXXFZRI-RXUIJTJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by colorimetric assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 2, PSA 66.76, QED 0.39