lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCC1)C(=O)N2
InChIKey: FYYJYCODYXFNFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 291.35, ALogP 3.33, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CCC1(CC)C(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: CMXIMJSCWXYPJR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 293.37, ALogP 3.57, HBA 3, HBD 1, PSA 57.82, QED 0.94
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc([N+](=O)[O-])c23)C1(C)C
InChIKey: CZHOXYKXIPYLJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.49, ALogP 3.75, HBA 6, HBD 0, PSA 77.61, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FTHTUSUQUUNCDD-DYLMPHRMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells
Measurement: EC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 878.05, ALogP 0.79, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-QLDGPFJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc[n+]1[O-])CC2
InChIKey: BEWXCKHNNXXEFC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2
InChIKey: DVQXAHGZSWJSQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: HYHBTUQUIVVEHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 309.33, ALogP 2.31, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12
InChIKey: OLUDUXWVPIEHDA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.36, ALogP 5.2, HBA 1, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): CN1CCC[C@H]1Cc1cc2cccnc2[nH]1
InChIKey: IUWFNLKNENWKCN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 215.3, ALogP 2.2, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CN1CCC[C@@H]1Cc1cc2cccnc2[nH]1
InChIKey: IUWFNLKNENWKCN-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 215.3, ALogP 2.2, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CC1(C)CCCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: QUHXCJJVSRXHCE-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 504.05, ALogP 3.87, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-JOCHJYFZSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): Fc1ccc2cc(C[C@@H]3CCCN3)[nH]c2n1
InChIKey: NWXQBIGZOUYUBE-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.26, ALogP 2, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC)c1
InChIKey: HXZJTUDXVFHWOB-RWCYGVJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]L-nicotine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Fc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1
InChIKey: NWXQBIGZOUYUBE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 219.26, ALogP 2, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Brc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1
InChIKey: OCFYPBCFRVXYMC-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.17, ALogP 2.62, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): Clc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1
InChIKey: LJIQRYQTOONAEE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 235.72, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Clc1ccc2cc(C[C@@H]3CCCN3)[nH]c2n1
InChIKey: LJIQRYQTOONAEE-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 235.72, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)oc(=O)c(C)c1O
InChIKey: NURGVQPRMMBBGV-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.46, ALogP 5.09, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O
InChIKey: RSPHANBIMXMURX-DTCTWCMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 26600 nM (pChEMBL 4.574999809265137)
Descriptors: MW 304.43, ALogP 4.7, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)[nH]c(=O)c(C)c1O
InChIKey: ZDOKCEVQABSUAF-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 317.47, ALogP 4.82, HBA 2, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): c1cnc2[nH]c(C[C@@H]3CCCN3)cc2c1
InChIKey: MVQHAOQHZJARGP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 201.27, ALogP 1.86, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): c1cnc2[nH]c(C[C@H]3CCCN3)cc2c1
InChIKey: MVQHAOQHZJARGP-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 201.27, ALogP 1.86, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CCCCC/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC
InChIKey: VICBRJCQEHYYSJ-ACCUITESSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 4.41, HBA 2, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): CCCCC/C(C)=C/Cc1oc(=O)c(C)c(O)c1CCC
InChIKey: MIXQIMNQZANDMA-ACCUITESSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.42, ALogP 4.68, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1OC(C)=O
InChIKey: XQNDPJRVPWBECM-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.48, ALogP 3.77, HBA 4, HBD 2, PSA 79.39, QED 0.55
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC(C)=O
InChIKey: ASOGRXIMNDVVCK-VBONDNGNSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 23400 nM (pChEMBL 4.63100004196167)
Descriptors: MW 345.48, ALogP 4.65, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC
InChIKey: CXEJJNIHIKGTCH-VBONDNGNSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.47, ALogP 4.74, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1OC
InChIKey: YJSWZKPLAKZGBU-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 24300 nM (pChEMBL 4.613999843597412)
Descriptors: MW 333.47, ALogP 3.85, HBA 3, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): c1cnc2[nH]c(C3CCCNC3)cc2c1
InChIKey: HQXXEVXSXRYNIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Clc1ccc2c(C3CCCNC3)c[nH]c2n1
InChIKey: HZOQVOGSPNJBDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 235.72, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): c1cnc2[nH]cc(C3CCCNC3)c2c1
InChIKey: NDEZQKHXMUBWSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): CCCc1c(CCC(C)CCCC(C)C)[nH]c(=O)c(C)c1O
InChIKey: SUXQILONEZLJOV-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.48, ALogP 4.74, HBA 2, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): CCCC1=C(C/C=C(\C)C/C=C/C(C)C)N=C(O)C(C)(O)C1=O
InChIKey: CFXXCKIWSIISPX-DTCTWCMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 25300 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 319.44, ALogP 4.27, HBA 3, HBD 2, PSA 69.89, QED 0.69
Compound (SMILES): c1cnc2[nH]c(C3CCNC3)cc2c1
InChIKey: KOWVUSHBSAGCKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 187.25, ALogP 1.64, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CCCC1(O)C(C/C=C(\C)C/C=C/C(C)C)=NC(=O)C(C)=C1O
InChIKey: YZSSUVKYULNCGU-ACLLVWJRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 25300 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 319.44, ALogP 4.27, HBA 3, HBD 2, PSA 69.89, QED 0.69
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)O)[nH]c(=O)c(C)c1O
InChIKey: IZJCLXWPUMBGDF-LWGDNYCUSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 26500 nM (pChEMBL 4.577000141143799)
Descriptors: MW 305.42, ALogP 3.16, HBA 3, HBD 3, PSA 73.32, QED 0.68
Compound (SMILES): CC/C=C/C/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC
InChIKey: CYTLCZVDDYEJPL-IGOCJVNJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.42, ALogP 4.19, HBA 2, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1O
InChIKey: HVAVEUHAOCVIPN-DTCTWCMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.45, ALogP 4.43, HBA 2, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1O
InChIKey: ZCSULNWARAXOGW-IZENVRNYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 319.44, ALogP 3.55, HBA 3, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 75.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-V-beta-3 receptor mediated K562 cell adhesion to vitronectin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SLTMEZLQPRTTBL-WYUUTHIRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
InChIKey: LDFBABFNEAVJKG-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 using RRRADDSDDDDD as substrate after 10 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 271.23, ALogP 2.87, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor mediated WM115 cell adhesion to vitronectin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SLTMEZLQPRTTBL-WYUUTHIRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CC1(C)CCCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: QUHXCJJVSRXHCE-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 504.05, ALogP 3.87, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-JOCHJYFZSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: QUHXCJJVSRXHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 504.05, ALogP 3.87, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: QUHXCJJVSRXHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 504.05, ALogP 3.87, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: QUHXCJJVSRXHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
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 504.05, ALogP 3.87, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(O)CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-QKKBWIMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): O=C(O)CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-SZNDQCEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): COC(=O)/C=C/C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-FITGOJDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): COC(=O)/C=C/C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-JZENEWMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): C=CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): COC(=O)CCC[C@@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): COC(=O)CCC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): COC(=O)CCC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): O=C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-YJYMSZOUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-DJJJIMSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): COC(=O)CCC[C@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-RPWUZVMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: DCGIGTCUEYOURR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 3.6, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56