lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: MOFHAGFIUWSZCB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.93, ALogP 4.23, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)c1c(CC)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: NBNXXADQMVENTB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.55, ALogP 3.81, HBA 4, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: FGCFEZQJQQHJNT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 452.69, ALogP 5.9, HBA 4, HBD 0, PSA 39.68, QED 0.38
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: LYRPEEGFRXLGPT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.57, ALogP 4.21, HBA 4, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1c[nH]cn1
InChIKey: OLCWFLWEHWLBTO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: UQPBEYBGEYZEHF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 591.12, ALogP 4.17, HBA 10, HBD 0, PSA 120.9, QED 0.28
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CN(Cc2ccccc2)C3=O)CC1
InChIKey: BYJIHXTUHFPCPE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.47, ALogP 3.14, HBA 4, HBD 0, PSA 39.68, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: YTEKMHOIDSZTLQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 299.37, ALogP 2.16, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RLPQEDLXFSQTGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 630.57, ALogP 4.76, HBA 8, HBD 0, PSA 100.05, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: LWPDMBRHQRQDNV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 368.53, ALogP 3.56, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): CN1CCN(c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)CC1
InChIKey: VNUJLXFUNRPPGM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 374.49, ALogP 3.26, HBA 4, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): CCC(C)N1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O
InChIKey: JVFCOYQBUSTUJO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 338.46, ALogP 2.74, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: GGKUJNMJJNAMPQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: YCXGDFGCNDASCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): C#CCN(C)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: UKRQFMMGNWQTFI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 336.44, ALogP 2, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: VDHUUIXPUOILDM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.63, ALogP 5.12, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BFHSSSJPOOPPJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 627.57, ALogP 5.42, HBA 7, HBD 0, PSA 95.12, QED 0.24
Compound (SMILES): CCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: PEQGRVVQYBZVPO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.54, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ACKJXXOVSOCBPX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 578.81, ALogP 6.51, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21
InChIKey: YQWVLANNJBATDL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 552.68, ALogP 3.11, HBA 7, HBD 1, PSA 111.33, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: UUXJPDYOJAJQGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 579.69, ALogP 4.47, HBA 9, HBD 0, PSA 121.15, QED 0.26
Compound (SMILES): CC(CO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBDKABQMLPYTIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.81, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVFIJTYAZWJSFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.84, ALogP 4.15, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): c1ccc2c(c1)C1CNCC2C1
InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 of rat cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 159.23, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MABHMOXKRMWJGK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.83, ALogP 4.43, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: MBTVJGVVXHCRCZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 608.77, ALogP 3.29, HBA 10, HBD 0, PSA 129.59, QED 0.4
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21
InChIKey: VCBCUVKYTUDCRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIKey: DRCHMALUAJMADT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.87, ALogP 3.83, HBA 5, HBD 0, PSA 77.51, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1
InChIKey: XMYNJSLMUBGZIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.87, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BOSMQQXXGJUYGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.8, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWGCYFFHTNPOHC-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.8, ALogP 3.19, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2F)CCCCC1
InChIKey: MLQCGTIQCWRFKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: VYJRBHHHDMICNS-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.61, ALogP 1.33, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): CC(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLLAQGUARIWLLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.81, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): COC(=O)C(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWGSCYNYGGFEOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.82, ALogP 3.94, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: XNVSMXIZNGAENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: YLBPZOXTAOZQED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKQUOJNKFKRJJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.74, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: HHEQSSURHUQFCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.73, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.87
Compound (SMILES): CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOSYQGFFLMGHTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.76, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: RSEXFRQQJHVYPG-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 433.64, ALogP 1.72, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cccc(F)c2)CCCCC1
InChIKey: DXBXXRSYTKEJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1-c1ccccc1
InChIKey: PUJKPXPABLQPRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.48, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1ccccc1
InChIKey: QTEBXBALJGPXEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.29, ALogP 2.51, HBA 4, HBD 2, PSA 58.29, QED 0.85
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1ccc2ccccc2c1
InChIKey: PWDALQSYHZMANN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.35, ALogP 3.67, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: SPEKKKWCEBGMGP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.45, ALogP 2.56, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BRCRPMJRHQPZEZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.6, ALogP 2.9, HBA 8, HBD 0, PSA 108.01, QED 0.38
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc2cc(C#N)ccc21
InChIKey: VXYRLLDULVRHBY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: LNNRPGCPPFJQSP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.64, ALogP 3.16, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: UQPBEYBGEYZEHF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.12, ALogP 4.17, HBA 10, HBD 0, PSA 120.9, QED 0.28
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RLPQEDLXFSQTGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.57, ALogP 4.76, HBA 8, HBD 0, PSA 100.05, QED 0.26
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: GGKUJNMJJNAMPQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: YCXGDFGCNDASCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BFHSSSJPOOPPJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 627.57, ALogP 5.42, HBA 7, HBD 0, PSA 95.12, QED 0.24
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21
InChIKey: YQWVLANNJBATDL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 552.68, ALogP 3.11, HBA 7, HBD 1, PSA 111.33, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: UUXJPDYOJAJQGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.69, ALogP 4.47, HBA 9, HBD 0, PSA 121.15, QED 0.26
Compound (SMILES): c1ccc2c(c1)C1CNCC2C1
InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of human IMR32 cells
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 159.23, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: MBTVJGVVXHCRCZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 608.77, ALogP 3.29, HBA 10, HBD 0, PSA 129.59, QED 0.4
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21
InChIKey: VCBCUVKYTUDCRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: VYJRBHHHDMICNS-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 419.61, ALogP 1.33, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: RSEXFRQQJHVYPG-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.64, ALogP 1.72, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): CC(CO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBDKABQMLPYTIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.81, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVFIJTYAZWJSFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.84, ALogP 4.15, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MABHMOXKRMWJGK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.83, ALogP 4.43, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIKey: DRCHMALUAJMADT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.87, ALogP 3.83, HBA 5, HBD 0, PSA 77.51, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1
InChIKey: XMYNJSLMUBGZIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.87, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BOSMQQXXGJUYGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.8, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWGCYFFHTNPOHC-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.8, ALogP 3.19, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2F)CCCCC1
InChIKey: MLQCGTIQCWRFKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CC(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLLAQGUARIWLLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.81, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): COC(=O)C(C)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWGSCYNYGGFEOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.82, ALogP 3.94, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: XNVSMXIZNGAENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: YLBPZOXTAOZQED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKQUOJNKFKRJJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.74, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1
InChIKey: HHEQSSURHUQFCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.73, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.87
Compound (SMILES): CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOSYQGFFLMGHTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.76, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cccc(F)c2)CCCCC1
InChIKey: DXBXXRSYTKEJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1-c1ccccc1
InChIKey: PUJKPXPABLQPRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.48, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1ccccc1
InChIKey: QTEBXBALJGPXEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.29, ALogP 2.51, HBA 4, HBD 2, PSA 58.29, QED 0.85
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1ccc2ccccc2c1
InChIKey: PWDALQSYHZMANN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.35, ALogP 3.67, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCOC)cc1
InChIKey: NXKHBUOIWJMVDL-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 UDG (Herpes Simplex virus type-I Uracil DNA glycosylase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 3.05, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method maltase
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YWBPEHFIHKFMMC-DBRKOABJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method maltase
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=N/N)/C(=N/O)CC12
InChIKey: PZRLBEKSVFUJLE-MBBNMPCMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 331.46, ALogP 3.06, HBA 5, HBD 3, PSA 91.2, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: MXOAEMDJHMGOOE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 593.81, ALogP 7.95, HBA 8, HBD 1, PSA 100.39, QED 0.12
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: VEHQFHWMDLMEIN-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from Caco-2 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.34, ALogP 0.51, HBA 7, HBD 2, PSA 124.19, QED 0.43
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)ncnc2OC)c2ccccc2)n1
InChIKey: AFIHTRJHIVOCLA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.66, ALogP 5.17, HBA 9, HBD 1, PSA 116.94, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ASAWOFDUWGCHTE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.73, ALogP 7.7, HBA 3, HBD 2, PSA 75.27, QED 0.25
Compound (SMILES): CCOc1ccccc1-c1ccc2c(c1)N1CCNCCC1C2
InChIKey: APHALUMQULVZII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: PKIBTPDYAFKEOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 392.34, ALogP 0.54, HBA 7, HBD 2, PSA 132.11, QED 0.58
Compound (SMILES): CCCCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCO)cc1
InChIKey: ZASJAHDQYVPXIG-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 Uracil-DNA glycosylase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 3.18, HBA 5, HBD 3, PSA 87.12, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UTHIXVNTGHQWPR-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 689.86, ALogP 2.53, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: HGMBIIQVEHVUHL-MKICQXMISA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 526.63, ALogP 2.21, HBA 8, HBD 8, PSA 163.18, QED 0.09
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3ccno3)=CCC12
InChIKey: ODOKPGQFNOPGEE-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.46, ALogP 5.2, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CCCCCCOc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: PHXSARWHOYDHPE-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 UDG (Herpes Simplex virus type-I Uracil DNA glycosylase)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 303.36, ALogP 3.59, HBA 6, HBD 3, PSA 87.5, QED 0.65
Compound (SMILES): CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: WVMANZPBOBRWCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): C=CCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: RYNPAHUWYURCCW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 265.32, ALogP 3.36, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1
InChIKey: DGEBIHRCXYJULM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.78, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc2cc(Br)ccc2c1
InChIKey: HPNBLXPEHNOSCV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.2, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: MZDBGODJCIINON-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.37, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2cccc(Br)c2c1
InChIKey: XPXJYHQENPSHOH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.24, ALogP 5.02, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(-c3ccccc3)cc2)n1
InChIKey: PLKISPZAORQQIW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 613.8, ALogP 8.06, HBA 8, HBD 1, PSA 100.39, QED 0.11