lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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): 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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cncc(Cl)n2)cc1)c1cccs1
InChIKey: LVKZQUNYQKRPID-OYKVQYDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 544.03, ALogP 3.78, HBA 8, HBD 4, PSA 150.38, QED 0.18
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C(Cc1ccccc1)c1ccccc1
InChIKey: LOKISLAKLXIIOW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.64, ALogP 5.5, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CN(c1cc(C(=O)Cc2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O
InChIKey: ZLIGYLWVTNRPAU-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 549.69, ALogP 2.96, HBA 6, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): COc1cc(OC)cc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)c1
InChIKey: PEJPMTSAMVAWNM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.54, ALogP 2.79, HBA 7, HBD 0, PSA 94.61, QED 0.45
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1
InChIKey: NXUBZENTAKDYCG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.94, ALogP 3.43, HBA 5, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: BQNYNGHVXCUJQO-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 497.51, ALogP 3.08, HBA 7, HBD 4, PSA 150.38, QED 0.24
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)o1
InChIKey: XVGGLFGWLDUXIK-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.47, ALogP 2.67, HBA 8, HBD 4, PSA 163.52, QED 0.25
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: ZFOFFMWZGSBBJE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.61, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: CZWFBIJIVQEVBG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.56, ALogP 4.56, HBA 5, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(O)Cc2ccccc2)c1)S(C)(=O)=O
InChIKey: AEBVIYPNYVSQQN-ATQGWHGASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 551.71, ALogP 2.81, HBA 6, HBD 4, PSA 118.97, QED 0.26
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(F)cc4)c3c2C)cc1
InChIKey: JDKKIGNCPHGZFQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.49, ALogP 5.5, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccc(Cl)c4)c3c2C)cc1
InChIKey: PYKQAUCDLKYIST-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.94, ALogP 6.01, HBA 5, HBD 1, PSA 51.97, QED 0.41
Compound (SMILES): CCc1nc(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccn12
InChIKey: IPHCPNIQDFAJPA-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 312.42, ALogP 2.11, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Cc1ccccc1
InChIKey: XFIZETUANYXJSD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.62, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): Cc1nc(C#Cc2cccc(F)c2)cs1
InChIKey: SCVDCVQUJSBAAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.27, ALogP 2.99, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1nc(C#Cc2ccc(F)cc2)cs1
InChIKey: UUKQDEMVLZEXPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 217.27, ALogP 2.99, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: WCVRLSCSQDAERN-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 535.67, ALogP 2.77, HBA 6, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(Cl)cc4)c3c2C)cc1
InChIKey: UKOKWGYNRLBMBQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.94, ALogP 6.01, HBA 5, HBD 1, PSA 51.97, QED 0.41
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC5=C(C4)NC4C=CC=CC54)c3c2C)cc1
InChIKey: TWLXCPIOYOMVNR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 453.59, ALogP 4.92, HBA 6, HBD 1, PSA 55.21, QED 0.61
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cccn2ccnc12
InChIKey: VOQXWJLOFPGUHP-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 284.36, ALogP 1.55, HBA 4, HBD 1, PSA 49.64, QED 0.93
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ncccc1Oc1ccccc1
InChIKey: ZEWITEBDAOYIQC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 4.97, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1nc(C#Cc2ccccc2F)cs1
InChIKey: IDJAGQSTASLJRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 217.27, ALogP 2.99, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2csc(C)n2)c1
InChIKey: TUUJENJRJNDIPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.33, ALogP 2.81, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(NC(C)=O)C4)c3c2C)cc1
InChIKey: NXFFMZQWIHLEOE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.52, ALogP 3.46, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCC(C)CC)c3c2C)cc1
InChIKey: KVWIBRKJWKMPQU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.51, ALogP 5.2, HBA 5, HBD 1, PSA 51.97, QED 0.62
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: CYQYGHCVGOBRLU-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.47, ALogP 2.04, HBA 7, HBD 4, PSA 150.38, QED 0.26
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: LEUCGPWGATUTBS-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.49, ALogP 2.43, HBA 7, HBD 4, PSA 150.38, QED 0.24