lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(-n2ncc3ccccc32)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RGCGVSJFGLIPEO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.41, ALogP 4.52, HBA 7, HBD 2, PSA 119.11, QED 0.3
Compound (SMILES): Cn1ncc(-n2cc(Br)cn2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: GIBVKJAUAVSEML-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 591.25, ALogP 4.13, HBA 7, HBD 2, PSA 119.11, QED 0.33
Compound (SMILES): Cc1cc(C)n(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: CUHMDYJWYPNQOZ-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 540.41, ALogP 3.98, HBA 7, HBD 2, PSA 119.11, QED 0.37
Compound (SMILES): Cc1nccn1-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DPLDYOSZVXSHEI-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.38, ALogP 3.67, HBA 7, HBD 2, PSA 119.11, QED 0.38
Compound (SMILES): Cn1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PGTKOGYRSWAQGX-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 590.39, ALogP 5.87, HBA 5, HBD 2, PSA 101.29, QED 0.28
Compound (SMILES): Cn1ncc(-c2ccsc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: VDAVCTZCHJAJJR-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.42, ALogP 4.91, HBA 6, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)OCO3)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PSWUVNHTPHGXNB-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.4, ALogP 4.58, HBA 7, HBD 2, PSA 119.75, QED 0.34
Compound (SMILES): Cn1ncc(-c2cccc(OC(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOVYUHGVQIKEOH-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.38, ALogP 5.75, HBA 6, HBD 2, PSA 110.52, QED 0.26
Compound (SMILES): COc1ccc(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1
InChIKey: NDJMYLPSHMDPKZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.41, ALogP 4.86, HBA 6, HBD 2, PSA 110.52, QED 0.32
Compound (SMILES): Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YZOVQSYKZPZDRM-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 540.38, ALogP 4.99, HBA 5, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccc(C#N)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RHXFXUSYPHIBOD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 547.4, ALogP 4.72, HBA 6, HBD 2, PSA 125.08, QED 0.35
Compound (SMILES): Cn1ncc(-c2ccc(C(N)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CYCWDNHBPJXLCT-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.41, ALogP 3.95, HBA 6, HBD 3, PSA 144.38, QED 0.3
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOUZAJBMSLTNRU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.48, ALogP 4.25, HBA 7, HBD 2, PSA 135.43, QED 0.31
Compound (SMILES): CCc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WJGBWZYBCVVZMH-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.34, ALogP 3.74, HBA 5, HBD 2, PSA 101.29, QED 0.54
Compound (SMILES): Cn1ncc(-c2ccccc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CMHZKJXTYSOXKN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.39, ALogP 4.85, HBA 5, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cn1nccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FPRXGNGLIQZNBP-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.29, ALogP 3.18, HBA 5, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): Cc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FOPAGNZNZJWJTG-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.32, ALogP 3.49, HBA 5, HBD 2, PSA 101.29, QED 0.59
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)c2nnn[nH]2)cc1
InChIKey: FOUDHXTZQKEKBC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.35, ALogP 2.99, HBA 8, HBD 2, PSA 127.68, QED 0.4
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NS(C)(=O)=O)cc1
InChIKey: UDLGQJHWEZPISX-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.42, ALogP 2.18, HBA 8, HBD 2, PSA 136.46, QED 0.44
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DSRYWCFQVDZVPR-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.33, ALogP 3.1, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NO)cc1
InChIKey: RVZYPCNWXCGBGD-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.33, ALogP 2.61, HBA 7, HBD 3, PSA 122.55, QED 0.35
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: KAPPMFUDCROIMR-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.38, ALogP 3.72, HBA 6, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccn2C)C(=O)O)cc1
InChIKey: MNQPNRJJCPTCFB-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.43, ALogP 1.22, HBA 7, HBD 2, PSA 115.45, QED 0.61
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(C)noc2C)C(=O)O)cc1
InChIKey: KNSNCKFGKKFIGH-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.43, ALogP 1.49, HBA 8, HBD 2, PSA 136.55, QED 0.58
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2sccc2Cl)C(=O)O)cc1
InChIKey: CKVRPDLELYWMQI-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.9, ALogP 2.6, HBA 7, HBD 2, PSA 110.52, QED 0.58
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccnc2Cl)C(=O)O)cc1
InChIKey: PWLBENPPAZYTLF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.86, ALogP 1.93, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1
InChIKey: GRCQDFIJVDYPTO-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.86, ALogP 2.67, HBA 6, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIKey: VVRIPMSPBSGFPZ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.3, ALogP 2.58, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)O)cc1
InChIKey: CIENDPDTDYSFMM-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.96, ALogP 1.94, HBA 8, HBD 2, PSA 144.66, QED 0.46
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(C1=NCCN1)CC2)c1ccc(Cl)s1
InChIKey: OLLQXCBDIMYQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.96, ALogP 3.02, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): N#CC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RBMHENINWAAZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.89, ALogP 3.54, HBA 4, HBD 1, PSA 69.96, QED 0.91
Compound (SMILES): NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WOMZXPGLWOSIFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.89, ALogP 2.73, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: CNBKXUUHTVVJEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.9, ALogP 2.5, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ALYQLYNHAPURPD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.01, ALogP 4.3, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CCOC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SLZZYQMELQFPSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.94, ALogP 3.58, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(CO)CC2)c1ccc(Cl)s1
InChIKey: IAMMCOFZLZQCHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.91, ALogP 3.01, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(/C=C/CO)CC2)c1ccc(Cl)s1
InChIKey: IHZSBLSYJJHIIU-YCRREMRBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.94, ALogP 3.57, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NC1C2CCCCC1CC2)c1ccc(Cl)s1
InChIKey: LLPXEFMTHNCKNM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.88, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(O)CC1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21
InChIKey: WOXAQXBQXVXPHE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity against human integrin alphaVbeta3 expressed in CHO-K1 cells measured after 4 hrs by Cell adhesion assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.56, ALogP 4.31, HBA 5, HBD 4, PSA 127.42, QED 0.29
Compound (SMILES): O=S(=O)(NC1C2CCC1(O)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: LRKSZTJQEVWHDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.92, ALogP 2.99, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JARIXOMLQISROZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 2.95, HBA 4, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ONRLTJITOQYFJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.06, ALogP 4.52, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)C12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PTECGOCJXJPCQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.81, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1(CO)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: GYBDFFZMKZVVPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(c1ncc[nH]1)CC2)c1ccc(Cl)s1
InChIKey: RTNOGOZMJZKLLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: ALVBQHIETRKVBZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.11, ALogP 4.36, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCCNC(=O)C1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZMYJJGIAUUXRK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WVTRPWCJXUGFFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544, ALogP 3.88, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NSVAOBVLBQEQFQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.08, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1
InChIKey: JJJBADDMPQTXNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: CQCZOPXBPSUYCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.92, ALogP 2.6, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AADHGUIDUZOYPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.99, ALogP 2.9, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UUHWOCDKWAJHOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.93, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XWIHWJWUCUBRQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 3.09, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: ANSGENIAQXWYPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: AVWQTLJCDZCQFC-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.93, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): O=C1NCCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQRBWHMSQAHSDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.94, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)CCC(F)(F)F)cn1
InChIKey: STZSCJDMNFJVNO-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.41, ALogP 2.09, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C1NCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HAENBDUKPFQEAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.89, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C1NCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRTRJVXDFLYFDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: NBXQCRIMLNZIEK-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.9, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(N)=O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CIBGRKWVIVNYFE-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.93, ALogP 3.16, HBA 5, HBD 1, PSA 98.93, QED 0.68
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GYBQBQZXNAXMIH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.93, ALogP 3.18, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F
InChIKey: KAHCIMNMSZPRHI-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.89, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FRZXDSUPCFEKPH-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.9, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(C1=NCCN1)CC2)c1ccc(Cl)s1
InChIKey: OLLQXCBDIMYQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.96, ALogP 3.02, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): N#CC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RBMHENINWAAZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.89, ALogP 3.54, HBA 4, HBD 1, PSA 69.96, QED 0.91
Compound (SMILES): NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WOMZXPGLWOSIFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.89, ALogP 2.73, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: CNBKXUUHTVVJEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.9, ALogP 2.5, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ALYQLYNHAPURPD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.01, ALogP 4.3, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CCOC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SLZZYQMELQFPSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.94, ALogP 3.58, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(CO)CC2)c1ccc(Cl)s1
InChIKey: IAMMCOFZLZQCHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.91, ALogP 3.01, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(/C=C/CO)CC2)c1ccc(Cl)s1
InChIKey: IHZSBLSYJJHIIU-YCRREMRBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.94, ALogP 3.57, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NC1C2CCCCC1CC2)c1ccc(Cl)s1
InChIKey: LLPXEFMTHNCKNM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.88, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(NC1C2CCC1(O)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: LRKSZTJQEVWHDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.92, ALogP 2.99, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JARIXOMLQISROZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 2.95, HBA 4, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ONRLTJITOQYFJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.06, ALogP 4.52, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)C12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PTECGOCJXJPCQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.81, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1(CO)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: GYBDFFZMKZVVPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(c1ncc[nH]1)CC2)c1ccc(Cl)s1
InChIKey: RTNOGOZMJZKLLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: ALVBQHIETRKVBZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.11, ALogP 4.36, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCCNC(=O)C1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZMYJJGIAUUXRK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WVTRPWCJXUGFFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544, ALogP 3.88, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NSVAOBVLBQEQFQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.08, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1
InChIKey: JJJBADDMPQTXNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: CQCZOPXBPSUYCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.92, ALogP 2.6, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AADHGUIDUZOYPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.99, ALogP 2.9, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UUHWOCDKWAJHOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.93, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XWIHWJWUCUBRQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 3.09, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: ANSGENIAQXWYPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: AVWQTLJCDZCQFC-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.93, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): O=C1NCCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQRBWHMSQAHSDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.94, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)CCC(F)(F)F)cn1
InChIKey: STZSCJDMNFJVNO-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.41, ALogP 2.09, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C1NCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HAENBDUKPFQEAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.89, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C1NCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRTRJVXDFLYFDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: NBXQCRIMLNZIEK-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.9, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(N)=O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CIBGRKWVIVNYFE-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.93, ALogP 3.16, HBA 5, HBD 1, PSA 98.93, QED 0.68
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GYBQBQZXNAXMIH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.93, ALogP 3.18, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F
InChIKey: KAHCIMNMSZPRHI-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.89, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FRZXDSUPCFEKPH-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.9, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(C1=NCCN1)CC2)c1ccc(Cl)s1
InChIKey: OLLQXCBDIMYQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.96, ALogP 3.02, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): N#CC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RBMHENINWAAZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.89, ALogP 3.54, HBA 4, HBD 1, PSA 69.96, QED 0.91
Compound (SMILES): NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WOMZXPGLWOSIFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.89, ALogP 2.73, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: CNBKXUUHTVVJEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.9, ALogP 2.5, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ALYQLYNHAPURPD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.01, ALogP 4.3, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CCOC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SLZZYQMELQFPSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.94, ALogP 3.58, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(CO)CC2)c1ccc(Cl)s1
InChIKey: IAMMCOFZLZQCHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.91, ALogP 3.01, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(/C=C/CO)CC2)c1ccc(Cl)s1
InChIKey: IHZSBLSYJJHIIU-YCRREMRBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.94, ALogP 3.57, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NC1C2CCCCC1CC2)c1ccc(Cl)s1
InChIKey: LLPXEFMTHNCKNM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.88, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(NC1C2CCC1(O)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: LRKSZTJQEVWHDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.92, ALogP 2.99, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JARIXOMLQISROZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 2.95, HBA 4, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ONRLTJITOQYFJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.06, ALogP 4.52, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)C12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PTECGOCJXJPCQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.81, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1(CO)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: GYBDFFZMKZVVPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.83