lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: WRKNSZOZSIBSSM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 599.62, ALogP 5.22, HBA 8, HBD 0, PSA 111.07, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JHAHVLKYSUDAAD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 601.63, ALogP 4.66, HBA 9, HBD 1, PSA 114.23, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: ZYGWLFYJQXFHHX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 572.59, ALogP 6, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(Cl)c(Cl)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: UHRAFDSLBQHPNH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.35, ALogP 7.59, HBA 4, HBD 0, PSA 50.84, QED 0.27
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: WISKOZINSNUMIP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.59, ALogP 6.14, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCCc2ccccc2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OSUGBOGDUYJWRZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 592.63, ALogP 7.21, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: LYWHAXRXIYZSRW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BLJYZDNOIAHURN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BOUONYWLQUVBCX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.46, ALogP 5.55, HBA 6, HBD 0, PSA 87.52, QED 0.37
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIKey: WDRQPZYKUXVXMT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C
InChIKey: MHNLZNAHRFCLMU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.53, ALogP 5.75, HBA 5, HBD 0, PSA 74.63, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1
InChIKey: NSEVAJAIYPKQON-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.48, ALogP 4.95, HBA 6, HBD 0, PSA 91.7, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCOCC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: GOOQFFQBALUPAI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.56, ALogP 5.39, HBA 8, HBD 0, PSA 99.99, QED 0.3
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: IGAKJJAQQCFWMA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 571.61, ALogP 5.3, HBA 8, HBD 0, PSA 94, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: MPFBNFPGALIGPP-OEXUWWALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1
InChIKey: GZLGCYSBOHBCCK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.5, ALogP 4.63, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: AAWKUFHCCMHBMW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)O)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OMLUKPKZEVJCTG-HSLSYKTRSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 586.57, ALogP 5.6, HBA 8, HBD 1, PSA 128.06, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: HOXZKLJQMVOWCB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 586.62, ALogP 5.76, HBA 8, HBD 1, PSA 110.99, QED 0.28
Compound (SMILES): CC(=O)NC1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)C1
InChIKey: BNHGUWSAFIQWGI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 599.62, ALogP 5.27, HBA 8, HBD 1, PSA 119.86, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)O)c1
InChIKey: QFDVATDDSQALHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.48, ALogP 4.83, HBA 6, HBD 1, PSA 111.93, QED 0.43
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1
InChIKey: PSLCBYNYWOWMGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: FFGCIABZEPVWCP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.23, ALogP 1.5, HBA 5, HBD 2, PSA 88.23, QED 0.65
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
InChIKey: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1
InChIKey: FJNJHZQMQRVZEE-GOSISDBHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.14, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: YHPXUPMIWAWXCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.56, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccc(Cl)s1
InChIKey: WXZPJLSSIKLDLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: SRQAGRRGQDGCLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccc(Cl)cc1
InChIKey: LNEQSINHSHRPJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: RNRCQICMAYSEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.5, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JSKRBVNGOUHWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.08, ALogP 3.91, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(C(F)(F)F)cc1
InChIKey: HOFKPENNKVTRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.45, ALogP 4.18, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: ZPUMGYOKBMEWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccccc1
InChIKey: JKETUMKQLRSDFG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: PAOADJVVXPZLFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: ASBCHZXIXQYRRH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.4, ALogP 2.12, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: RXNKZDVMZSFLFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.43, ALogP 2.51, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(F)cccc1C2)c1ccc(Cl)s1
InChIKey: YTBSSZLYKCFJCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1
InChIKey: XYPDHCSPIWHGSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.45, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1F
InChIKey: RQGIGJUEVCRXJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: IKDPHCOJIWPJEY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.03, ALogP 4.52, HBA 5, HBD 2, PSA 88.16, QED 0.55
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(Cl)ccc1C2)c1ccc(Cl)s1
InChIKey: VTWUFVAKJVRFNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1cccc(Cl)c1
InChIKey: AMBNQJOUORUGOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(C)CCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: ICMGZHSYWRQGOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.64, ALogP 4.92, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: QUAXYWWCJLRJOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.08, ALogP 3.14, HBA 6, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: SEHXOVIJDAJEGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.46, ALogP 2.9, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccc(F)c1
InChIKey: PGSBVVMYOINGNS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: AECLXLSLLCUDPF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.49, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: OXYNBUUUJHYSBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.63, ALogP 4.73, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(Cl)cccc1C2)c1ccc(Cl)s1
InChIKey: RUNIZNWDLDTNRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: KCEFPNCBGLZQJB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.46, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(F)cc1
InChIKey: SJQFWIHYQZHNGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccccc1Cl
InChIKey: GSOAWTOOTYUQSP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: MGSKCMAFXTVVHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.53, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: YDJACBDTHCTAMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.1, ALogP 4.15, HBA 5, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: NJNIRCPBSKTHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WSYRXWXFGAQLLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.88, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)c1
InChIKey: DCXSADYXZSCRSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccs1
InChIKey: IFPBWXNUXWIDSN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.48, ALogP 3.22, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(O)ccc1C2)c1ccc(Cl)s1
InChIKey: KYRRKJFDQDGKJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.92, ALogP 3.58, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: UXSIKYQTNHPCAO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: IUKGSTWXUDSCOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.57, ALogP 4.41, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: UDAWXCPADPCVBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.6, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: UBWCFTVMEDMMPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.12, ALogP 3.06, HBA 6, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cc(Cl)c(Cl)s1
InChIKey: ZTUUNTGQZJTSDK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: OFYFKYBPGCROQN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 3.07, HBA 4, HBD 1, PSA 89.31, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)cc1
InChIKey: SFQFCLCHGLZBPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)OCc1ccccc1
InChIKey: SWVXQUCEXDXWHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.07, ALogP 5.62, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccncc1
InChIKey: ZPTFWAOJOHQVHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BNKNOCFPPRFXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.12, ALogP 4.6, HBA 5, HBD 3, PSA 87.3, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: SHGFOKQUEANRHO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC1CCCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RCIMAYJLHGXJSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.14, ALogP 5.13, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PFTCBIBMHGBWSG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.2, ALogP 4.63, HBA 6, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: CEJNNUYHMGALHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.14, ALogP 4.94, HBA 5, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): O=C1[C@@H]2C[C@H](SCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: XAYVDATZADKPFK-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.32, ALogP 7.27, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1
InChIKey: FJNJHZQMQRVZEE-GOSISDBHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.14, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(Cc1cccc(-c2ccc(Br)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIKey: DZDHPEOBDDCTPU-ZEQRLZLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 559.29, ALogP 6.46, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCN(Cc1cccc(-c2ccc(C#N)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIKey: JXXZCGNZJULUEM-UIOOFZCWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.43, ALogP 5.96, HBA 4, HBD 0, PSA 67.65, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2cccc(CN[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1
InChIKey: MORWDGMDJBERJV-UPVQGACJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.38, ALogP 5.23, HBA 4, HBD 1, PSA 76.44, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccc(CO[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1
InChIKey: GHKRMXUUEFNJHM-ZEQRLZLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.36, ALogP 5.66, HBA 4, HBD 0, PSA 73.64, QED 0.43
Compound (SMILES): O=C1[C@H]2C[C@@H](OCc3cccc(-c4ccc(Cl)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: AYINYYMJNHOUSM-DHIUTWEWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.8, ALogP 6.44, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C1[C@@H]2C[C@H](OCc3cccc(-c4cccc(Br)c4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: MDRVMCFSALAITN-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): O=C1[C@@H]2C[C@H](Oc3ccc(-c4ccc(Br)cc4)cc3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: QUFQVFKQRMTIMD-VXKWHMMOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.22, ALogP 6.41, HBA 3, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): O=C1[C@@H]2C[C@@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-PKTZIBPZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): O=C1[C@@H]2C[C@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): O=C1[C@H]2C[C@@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-DHIUTWEWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1
InChIKey: FJNJHZQMQRVZEE-GOSISDBHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.14, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: YHPXUPMIWAWXCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.56, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccc(Cl)s1
InChIKey: WXZPJLSSIKLDLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: SRQAGRRGQDGCLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccc(Cl)cc1
InChIKey: LNEQSINHSHRPJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: RNRCQICMAYSEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.5, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JSKRBVNGOUHWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.08, ALogP 3.91, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(C(F)(F)F)cc1
InChIKey: HOFKPENNKVTRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.45, ALogP 4.18, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: ZPUMGYOKBMEWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccccc1
InChIKey: JKETUMKQLRSDFG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: PAOADJVVXPZLFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: ASBCHZXIXQYRRH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.4, ALogP 2.12, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: RXNKZDVMZSFLFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.43, ALogP 2.51, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(F)cccc1C2)c1ccc(Cl)s1
InChIKey: YTBSSZLYKCFJCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1
InChIKey: XYPDHCSPIWHGSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.45, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1F
InChIKey: RQGIGJUEVCRXJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: IKDPHCOJIWPJEY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.03, ALogP 4.52, HBA 5, HBD 2, PSA 88.16, QED 0.55
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(Cl)ccc1C2)c1ccc(Cl)s1
InChIKey: VTWUFVAKJVRFNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1cccc(Cl)c1
InChIKey: AMBNQJOUORUGOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(C)CCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: ICMGZHSYWRQGOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.64, ALogP 4.92, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: QUAXYWWCJLRJOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.08, ALogP 3.14, HBA 6, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: SEHXOVIJDAJEGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.46, ALogP 2.9, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccc(F)c1
InChIKey: PGSBVVMYOINGNS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: AECLXLSLLCUDPF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.49, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: OXYNBUUUJHYSBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.63, ALogP 4.73, HBA 3, HBD 2, PSA 75.27, QED 0.52