lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-HZUKXOBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-IVCQMTBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in human H4 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-XHDPSFHLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: AZHYBJQPCCNXNC-XGEQSBFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in human H4 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.63, ALogP 3.61, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CCOC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1
InChIKey: TUFYEVMTXRPQQK-ZETCQYMHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in HEK cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.14, ALogP 3.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in HEK cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3CC[C@H]2Cc2ccccc2C3)cc1
InChIKey: NJNIRCPBSKTHSZ-RUYXUALKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)cc1
InChIKey: SFQFCLCHGLZBPQ-MNZLEMJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-HOOSLVGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/CN3CCOCC3)cc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-BOASQRDMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2(C)C)cc1
InChIKey: LETXNEXDRSODKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.69, ALogP 5.83, HBA 8, HBD 1, PSA 71.34, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: NTLYJFLDDJOJCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.76, ALogP 2.51, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MEPGZXMSAHELSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 8278 nM (pChEMBL 5.079999923706055)
Descriptors: MW 273.79, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQLDPPYBCFCIJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JATDHOMWHHHPIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.84, ALogP 3.68, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1c1ccccc1
InChIKey: BSVIQZGLQZKGRH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 335.86, ALogP 4.26, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-HZUKXOBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-IVCQMTBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-XHDPSFHLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 10375 nM (pChEMBL 4.980000019073486)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5851 nM (pChEMBL 5.230000019073486)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 8658 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 8251 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 3127 nM (pChEMBL 5.5)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 5324 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6514 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 5319 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 11397 nM (pChEMBL 4.940000057220459)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 14126 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 16625 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6759 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 10263 nM (pChEMBL 4.989999771118164)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 33565 nM (pChEMBL 4.46999979019165)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6527 nM (pChEMBL 5.179999828338623)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: IMFAUYGMHFMKIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.93, ALogP 3.08, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): Cc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3Br)c2C)cc1
InChIKey: DUSBDLIMZIVHFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.36, ALogP 5.44, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): N[C@@H](CSCc1ccc(I)cc1)C(=O)O
InChIKey: HTQDGUXVWLEMQW-VIFPVBQESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 337.18, ALogP 1.94, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JPAMRJDRKAKLEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.99, ALogP 2.63, HBA 7, HBD 0, PSA 99.85, QED 0.55
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: DMIXGFLEYCRSLX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.51, ALogP 2.81, HBA 9, HBD 0, PSA 82.37, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1
InChIKey: VFXKMRSFOAHXAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.69, ALogP 4.72, HBA 6, HBD 2, PSA 103.23, QED 0.38
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4Br)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: FYFRCWYMVCMQLJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 510.39, ALogP 6.56, HBA 5, HBD 1, PSA 60.13, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](ON=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MPLFVRVLIXNRPH-HMDCTGQHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.38, ALogP 0.48, HBA 11, HBD 0, PSA 136.02, QED 0.26
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: NNBJJKIKJRKVRN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 3.03, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WGBUYPUFZUPNQF-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 304.39, ALogP 4.36, HBA 1, HBD 3, PSA 51.81, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)n[nH]1
InChIKey: HNCAVGOTFHWPBT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 1.71, HBA 6, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CSc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: FKRYSSMPQXPDGW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.59, ALogP 3.84, HBA 7, HBD 1, PSA 81.81, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIKey: ZUNIDLKXEFBWHQ-VAWYXSNFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 457.56, ALogP 3.18, HBA 7, HBD 0, PSA 70.81, QED 0.43
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: WDZUMGCNHURJPL-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(CSc3nc4cc(C)ccc4[nH]3)n2)cc1
InChIKey: SCLICPRKDWHSOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 4.22, HBA 6, HBD 1, PSA 76.83, QED 0.54
Compound (SMILES): CCCn1c(C)nc2c(NC(C)CCCN(CC)CC)nc(C)nc21
InChIKey: WASLJKNGXOIRLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.52, ALogP 3.78, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CCc4ccccc4)c3)nc2s1
InChIKey: VQXPTUFAIKKKFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 476.56, ALogP 4.03, HBA 8, HBD 1, PSA 102.66, QED 0.37