lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Leptinotarsa decemlineata
UniProt: Q4W6C8
Assay: Binding affinity to Leptinotarsa decemlineata EcR
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 494.67, ALogP 2.1, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Binding affinity to Drosophila melanogaster EcR
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 494.67, ALogP 2.1, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): CC(CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: WHWRHSZXRYNDDO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70 S6 kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.48, ALogP 3.63, HBA 7, HBD 6, PSA 113.29, QED 0.27
Compound (SMILES): CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-JVVVGQRLSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to GABA alpha-2-beta-2-gamma-2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): C[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CPXMPFPTEVZISR-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 509.48, ALogP 3.74, HBA 5, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): C[C@H](CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WFWGAWVCMNUSPE-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 470.38, ALogP 3.54, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ANCQOSJSIUWCQF-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.34, ALogP 3.43, HBA 5, HBD 2, PSA 95.94, QED 0.68
Compound (SMILES): CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDSNSUWRAQDGGL-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.37, ALogP 3.82, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FXJUXKWZBMDVAH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.46, ALogP 4.08, HBA 7, HBD 2, PSA 113.76, QED 0.35
Compound (SMILES): C[C@H](COC(=O)NCCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LANKVSTYFANTNF-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.43, ALogP 2.87, HBA 9, HBD 2, PSA 139.54, QED 0.35
Compound (SMILES): CC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRVMHMVGYPNSMM-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.39, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UGHMLJBMVXPYQL-YSSOQSIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.42, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): C[C@H](COC(=O)NC1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IUQLDNCIBQIYOD-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 515.46, ALogP 5.13, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): C[C@H](COC(=O)NC(C)(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VLVJRTOYCPNRMD-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.42, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): CCN(CC)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OREMVQODZWZFQC-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.42, ALogP 4.55, HBA 5, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): C[C@H](COC(=O)N1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YJVWYJVIHWQADX-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.41, ALogP 4.3, HBA 5, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): C[C@H](COC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QHHDMUXGAYEEEM-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 527.43, ALogP 3.69, HBA 7, HBD 2, PSA 113.76, QED 0.42
Compound (SMILES): C[C@H](CCOC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RQBDZAWPKUVTJV-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.46, ALogP 4.08, HBA 7, HBD 2, PSA 113.76, QED 0.38
Compound (SMILES): C[C@H](CCOC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XGXYZPGKHOYPJR-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.48, ALogP 4.47, HBA 7, HBD 2, PSA 113.76, QED 0.32
Compound (SMILES): CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YWMGGEBUJDQATE-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 569.51, ALogP 4.81, HBA 7, HBD 1, PSA 104.97, QED 0.34
Compound (SMILES): C[C@H](COC(=O)N(CCCn1ccnc1)CC1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SVRXZBPLMLXYSA-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 595.55, ALogP 5.2, HBA 7, HBD 1, PSA 104.97, QED 0.29
Compound (SMILES): CC(C)N(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZKLZSAACDZEQLJ-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 583.54, ALogP 5.2, HBA 7, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWBZOVFZMYPZCN-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.97, ALogP 4.22, HBA 6, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HKLRXCRZQQZDET-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 529.42, ALogP 4.73, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CAYZCIFYSFVVTI-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 545.88, ALogP 5.24, HBA 6, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): C[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: POIOTSUEZZWFIU-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 559.9, ALogP 5.59, HBA 6, HBD 0, PSA 84.74, QED 0.32
Compound (SMILES): CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DIKBTZFFACQGQU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 573.93, ALogP 5.98, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): C[C@H](CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NRAYTBIOBSHIAV-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 445.37, ALogP 3.6, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): CC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SCEQIMXCWARPCC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.39, ALogP 3.99, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CCC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UUSHJHKKWMREIS-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.42, ALogP 4.38, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): C[C@H](CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGJUUCNIIOCRBC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.39, ALogP 2.96, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): COCC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YALAQHMLMNVNFP-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.42, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CC(C)C(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LMLRUHBFJOLLQI-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.45, ALogP 4.62, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): C[C@H](CCCNC(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKOAQXLKBWNDPT-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.47, ALogP 5.28, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): C[C@H](CCCNC(=O)Cc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GJTQJAYWLOAKKJ-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 535.49, ALogP 5.21, HBA 4, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): C[C@H](CCCNC(=O)[C@H](O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYGIJFDXYBHSLD-IQGLISFBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.49, ALogP 4.7, HBA 5, HBD 3, PSA 106.94, QED 0.3
Compound (SMILES): C[C@H](CCCNC(=O)[C@@H](O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYGIJFDXYBHSLD-CJAUYULYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.49, ALogP 4.7, HBA 5, HBD 3, PSA 106.94, QED 0.3
Compound (SMILES): C[C@H](CCCNC(=O)CCc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HBGLAAUAIUPMON-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.52, ALogP 5.6, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): C[C@H](CCCNS(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WPAJWVBUIKFBSK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 495.45, ALogP 3.4, HBA 5, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): C[C@H](CCCN1CCCS1(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WBNSWMBVSXCFJF-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 521.49, ALogP 3.89, HBA 5, HBD 1, PSA 94.99, QED 0.54
Compound (SMILES): C[C@H](CCCNS(=O)(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SJEAKHBMSBHZKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 557.52, ALogP 4.83, HBA 5, HBD 2, PSA 103.78, QED 0.33
Compound (SMILES): C[C@H](CCCN)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UGSJMWOHCIPOFZ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.36, ALogP 3.81, HBA 4, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): CNCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IGHMMHGGICABGD-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.39, ALogP 4.07, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): C[C@H](CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CCKHYUKMICTLMJ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.41, ALogP 4.41, HBA 4, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): C[C@H](CCCNC1CCCO1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HOWVLOSTTSZSKZ-XESZBRCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.45, ALogP 4.58, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): C[C@H](CCCNc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JNSRRQZTTJNISW-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.46, ALogP 5.96, HBA 4, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): C[C@H](CCCN1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKUYNDITDOVHET-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.48, ALogP 5.34, HBA 4, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): C[C@H](CCCN1CCOCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GLGMXPHOJFVYGX-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 487.45, ALogP 4.18, HBA 5, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): C[C@H](CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PJYJVOOEUMWBBK-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.49, ALogP 4.1, HBA 5, HBD 1, PSA 64.09, QED 0.56
Compound (SMILES): C[C@H](CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSDRQSRLYGLYRP-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.52, ALogP 5.91, HBA 4, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): C[C@H](CCCn1cccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LJGANDPIBLQDSR-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.41, ALogP 4.75, HBA 5, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): C[C@H](CCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CUGYVPGGRCUNPA-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.41, ALogP 4.75, HBA 5, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): C[C@H](CCCn1nccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CLMFHVQNEUWLFS-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.39, ALogP 4.14, HBA 6, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): C[C@H](CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HNASCYSOMXPHHP-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.39, ALogP 4.14, HBA 6, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): C[C@H](CCCn1cncn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FQOXLJTWNOIMKF-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 469.39, ALogP 4.14, HBA 6, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): C[C@H](CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UPUYTYFIKWHRSJ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.38, ALogP 3.54, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): Cc1nnn(CCC[C@@H](C)N(c2cc(Cl)ccc2CO)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: BWJYKQSJJANRCK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.41, ALogP 3.84, HBA 7, HBD 1, PSA 101.21, QED 0.5
Compound (SMILES): C[C@H](CCCn1nnc(-c2ccccc2)n1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVHVYGYHHUQZQQ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.48, ALogP 5.2, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): C[C@H](CCCn1nnc(N(C)C)n1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LEERYLWKBDZOAT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513.45, ALogP 3.6, HBA 8, HBD 1, PSA 104.45, QED 0.44
Compound (SMILES): Cc1nnnn1CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BAPPJDHHRPNBPT-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 484.41, ALogP 3.84, HBA 7, HBD 1, PSA 101.21, QED 0.5
Compound (SMILES): C[C@H](CCCn1nnnc1-c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRNZZLQGTBMWPX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.48, ALogP 5.2, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): C[C@H](CCCn1nnnc1N(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YZUZOPGLOYYWKD-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 513.45, ALogP 3.6, HBA 8, HBD 1, PSA 104.45, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: GDGUOCFTHNGPBK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 268.65, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: VLCGYUMYXVRSKX-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.34, ALogP 4.8, HBA 4, HBD 3, PSA 113.29, QED 0.25
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: LCLOQXIAVGWVEU-RFRQLJORSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.46, ALogP 6.52, HBA 4, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: XXIULZBGQZCKHZ-NJFMWZAGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 476.49, ALogP 6.91, HBA 4, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: PZTKNWVDWLMZOI-IUBLYSDUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.37, ALogP 5.19, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 234.34, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: GDGUOCFTHNGPBK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.65, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: VLCGYUMYXVRSKX-NCZFFCEISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.34, ALogP 4.8, HBA 4, HBD 3, PSA 113.29, QED 0.25
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: LCLOQXIAVGWVEU-RFRQLJORSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.46, ALogP 6.52, HBA 4, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: XXIULZBGQZCKHZ-NJFMWZAGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.49, ALogP 6.91, HBA 4, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: PZTKNWVDWLMZOI-IUBLYSDUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.37, ALogP 5.19, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 234.34, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccccc1Cl
InChIKey: HXRJTORFQVDPEI-LGMDPLHJSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Activation of human GABAA alpha-2-beta-3-gamma-2L receptor expressed in Xenopus oocytes assessed as modulation of nicotine-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 4.48, HBA 5, HBD 1, PSA 64.63, QED 0.24
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell based luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 autophosphorylation in human K562 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays were carried out using the method of Anastassiadis et al., Nat. Biotechnol. (2011) Vol. 29, No. 11, pp. 1039-1045 (which is herein incorporated by reference in its entirety); 10 uM was the starting concentration with a 3-fold series dilution (10 doses) and the final ATP concentration was 10 uM.
Measurement: IC50 = 0.996 nM (pChEMBL 9)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human primary neuronal cells assessed as reduction in amyloid beta 40
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C/C=C\CCC(N)=O
InChIKey: CTSOUSRCWCZQCB-KSANXNSWSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.59, ALogP 0.07, HBA 5, HBD 5, PSA 159.49, QED 0.35
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RFGAANHNJBCQAS-LFUPQXEOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 529.64, ALogP 0.41, HBA 6, HBD 6, PSA 179.72, QED 0.27
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase (unknown origin)
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): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 513.64, ALogP 0.71, HBA 5, HBD 5, PSA 159.49, QED 0.32
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 45 mins by fluorescence assay based continuous assay protocol
Measurement: Ki = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 0.996 nM (pChEMBL 9)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccccc1Cl
InChIKey: HXRJTORFQVDPEI-LGMDPLHJSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Activation of human GABAA alpha-2-beta-3-gamma-2L receptor expressed in Xenopus oocytes assessed as modulation of nicotine-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 4.48, HBA 5, HBD 1, PSA 64.63, QED 0.24
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell based luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human primary neuronal cells assessed as reduction in amyloid beta 40
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase (unknown origin)
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): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell based luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human primary neuronal cells assessed as reduction in amyloid beta 40
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of Gamma-secretase (unknown origin)
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): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell based luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human primary neuronal cells assessed as reduction in amyloid beta 40
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of Gamma-secretase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66