lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)C2)cc1
InChIKey: OMNVZKJJOALJFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.56, ALogP 5.08, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: RSQSXYQWUKFWHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.62, ALogP 6.09, HBA 2, HBD 2, PSA 61.96, QED 0.29
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: MHCFBHSRMGVXJO-FTJBHMTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 441.58, ALogP 4.45, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NATXSWCETFONRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 426.48, ALogP 1.03, HBA 7, HBD 5, PSA 168.15, QED 0.14
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: YIZAIIPIDVPFIM-YTTGMZPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 620.81, ALogP 6.79, HBA 5, HBD 2, PSA 113.01, QED 0.2
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccc2ccccc12
InChIKey: SNBUCNNUZSAWLL-YTTGMZPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 614.76, ALogP 6.65, HBA 5, HBD 2, PSA 113.01, QED 0.16
Compound (SMILES): O=S(=O)(NCCCc1c(-c2cc3ccccc3o2)[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: QCRBXWBUEHPHSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.63, ALogP 7.16, HBA 3, HBD 2, PSA 75.1, QED 0.22
Compound (SMILES): Cn1c(C(=O)N2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: CYUYYNRZPYLZJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 345.45, ALogP 4.38, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: YVDCZDVBLOBEGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.63, ALogP 6.35, HBA 4, HBD 3, PSA 104.2, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=N)N)cc1
InChIKey: RZICLJUZBDMUDV-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 562.74, ALogP 5.61, HBA 5, HBD 3, PSA 125.58, QED 0.15
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SWVFJCJLDYRSES-WIYYLYMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.39, ALogP 3.33, HBA 4, HBD 1, PSA 64.09, QED 0.68
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: HDRWGJCAGSFEAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 359.47, ALogP 4.82, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC(C)c1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: XIQQZRCWOSRXEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.56, ALogP 5.48, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIKey: KUTRNQZRJBENDY-ZQYJZOSASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.59, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)cc1
InChIKey: KFYFDRUHPMJYJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.55, ALogP 4.81, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: UXBUYQULNOSYKV-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.73, ALogP 5.8, HBA 5, HBD 2, PSA 113.01, QED 0.25
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nnc(-c2cccnc2)o1
InChIKey: HYRNEPQKUNFFFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 321.38, ALogP 4.12, HBA 5, HBD 0, PSA 68.88, QED 0.46
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: MKKVICQMAQSORB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.43, ALogP 4.9, HBA 5, HBD 0, PSA 68.88, QED 0.38
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WIWFZAFGANEVLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.53, ALogP 4.67, HBA 3, HBD 2, PSA 71.19, QED 0.46
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccccc23)cc1
InChIKey: IWUZBEMTCWTZBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.55, ALogP 4.81, HBA 2, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(C)c3)[nH]c3ccccc23)cc1
InChIKey: VFHPBVRCUAQAEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.64, ALogP 6.4, HBA 2, HBD 2, PSA 61.96, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)c2ccc(S(=O)(=O)NCCc3c(-c4cc5ccccc5o4)[nH]c4ccccc34)cc2)cc1
InChIKey: SRDNQARQUQYPMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.65, ALogP 6.36, HBA 5, HBD 3, PSA 113.43, QED 0.19
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OC1c2ccccc2-c2ccccc21)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIKey: IXZIOBBLNMTIRI-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 578.73, ALogP 5.85, HBA 6, HBD 1, PSA 102.01, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2ccccc2F)cc1
InChIKey: KQBPCTUKTLMUPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.41, ALogP 2.2, HBA 4, HBD 4, PSA 96.58, QED 0.3
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: FXKDMLDFKKLUEV-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 582.69, ALogP 5.63, HBA 5, HBD 2, PSA 113.01, QED 0.25
Compound (SMILES): CN(C)CC/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SGYDCWZOMUMRHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 302.43, ALogP 0.59, HBA 4, HBD 3, PSA 87.79, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NN3CCCCC3)n(C)c2-c2ccc(C)cc2)cc1
InChIKey: WOPRDVHBRJFDQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.52, ALogP 4.5, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCNCC2)cc1
InChIKey: ACGLVUUHVAFLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.55, ALogP -0.84, HBA 6, HBD 5, PSA 111.85, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: GCSUWMMLPSHAJG-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 536.65, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnco1
InChIKey: JPZIIIRVMJASPM-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.5, ALogP 6.29, HBA 4, HBD 0, PSA 55.99, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccc2)o1
InChIKey: KQOAVQQLKUEDNB-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
InChIKey: PXPJOAVITOEIEW-UYAOXDASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined
Measurement: EC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.5, ALogP 1.69, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N(C)[C@H](CN2CC[C@@H](O)C2)c2ccccc2)cc1
InChIKey: YGJVBRXZWIXJKN-TZIWHRDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.5, ALogP 1.69, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: XXALMGXCIVOLJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.62, ALogP 5.71, HBA 3, HBD 2, PSA 71.19, QED 0.32
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cnc4ccccc4c3)[nH]c3ccccc23)cc1
InChIKey: KOLCYOVBVGKSOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.66, ALogP 6.64, HBA 3, HBD 2, PSA 74.85, QED 0.21
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: ZVLWOQFBOPCPAM-SXOMAYOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 471.6, ALogP 4.95, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: UXBUYQULNOSYKV-SSEXGKCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 578.73, ALogP 5.8, HBA 5, HBD 2, PSA 113.01, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: SCPPGKSTBURNFW-XIFFEERXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 612.75, ALogP 6.35, HBA 5, HBD 2, PSA 113.01, QED 0.17
Compound (SMILES): CCC(CC)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIKey: BKZLAIKLTFTJTM-YTTGMZPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.79, ALogP 6.58, HBA 5, HBD 2, PSA 113.01, QED 0.19
Compound (SMILES): CCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIKey: SFIKZNVTYXSZBV-HPTWYVLESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 592.76, ALogP 6.19, HBA 5, HBD 2, PSA 113.01, QED 0.22
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: XVAJXVDVOFTPGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 363.46, ALogP 5.29, HBA 5, HBD 0, PSA 68.88, QED 0.34
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: AAZWCUZCLAVHOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 338.41, ALogP 5.1, HBA 5, HBD 0, PSA 69.13, QED 0.38
Compound (SMILES): CN1CCN(N/N=C(\S)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: QKVUHVQNWTZFSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.52, ALogP -0.58, HBA 6, HBD 4, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: ZIORSNPJGIWSFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.59, ALogP 5.7, HBA 2, HBD 2, PSA 61.96, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](C=O)CCCCNC(=O)OC2c3ccccc3-c3ccccc32)cc1
InChIKey: QHLYFGPATFAHTM-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 548.71, ALogP 5.88, HBA 5, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): CN(C(=O)CNC(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: WYVUIGGBLROEHN-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.5, ALogP 3.21, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccs1
InChIKey: VBDZKMDDVRLKNW-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 570.73, ALogP 5.56, HBA 6, HBD 2, PSA 113.01, QED 0.26
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OYQVQLRVPGEWPA-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 609.7, ALogP 5.4, HBA 7, HBD 2, PSA 156.15, QED 0.14
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: QPPGBQZMRXYHGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.64, ALogP 6.1, HBA 3, HBD 2, PSA 71.19, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)n(C)c3ccccc23)cc1
InChIKey: TZHCRXDVSUNXQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 500.66, ALogP 6.85, HBA 4, HBD 1, PSA 64.24, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: NOUUYGLUXBQXTQ-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 562.73, ALogP 5.58, HBA 4, HBD 2, PSA 103.78, QED 0.26
Compound (SMILES): CN(C(=O)CNC(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: YJLSYEUKIODMDR-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 379.5, ALogP 2.64, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)o1
InChIKey: SUSLQAWJWPTQHX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=O)NO)cc1
InChIKey: MZSDTEPJXAYEFU-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 579.72, ALogP 5.18, HBA 6, HBD 3, PSA 125.04, QED 0.15
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(NC(=O)OCCCN4CCCCC4)c(C(C)C)c23)cc1O
InChIKey: RUERFYVNVUJNSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.59, ALogP 5.03, HBA 8, HBD 3, PSA 104.02, QED 0.4
Compound (SMILES): CC(C)Cc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: RICADIWRCNZABV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.59, ALogP 5.55, HBA 2, HBD 2, PSA 61.96, QED 0.38
Compound (SMILES): CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: ZVLWOQFBOPCPAM-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.6, ALogP 4.95, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccs1)NCc1ccccc1
InChIKey: DETUOSNESIDUDE-CMDGGOBGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.33, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: BZXPRPQYBKHJGU-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 576.72, ALogP 5.56, HBA 5, HBD 2, PSA 113.01, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC2CCCC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: AMVDOBISLYZBFC-YTTGMZPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 604.77, ALogP 6.34, HBA 5, HBD 2, PSA 113.01, QED 0.22
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NAGWGZLQLARBPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.64, ALogP 6.83, HBA 3, HBD 2, PSA 75.1, QED 0.21
Compound (SMILES): CN(CCO)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: PIQRJIRBRUZQQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 517.61, ALogP 4.17, HBA 5, HBD 3, PSA 115.64, QED 0.27
Compound (SMILES): NCC(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1.[Cl-].[Na+]
InChIKey: YNPWMQYFONUOQN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.41, ALogP -1.17, HBA 5, HBD 4, PSA 127.31, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: YCHUPXVBZHHWIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.53, ALogP 5.41, HBA 3, HBD 2, PSA 75.1, QED 0.38
Compound (SMILES): O=C(N[C@@H](CCCCNc1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: CTQWNGNRTZFRAS-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 494.59, ALogP 6.41, HBA 4, HBD 3, PSA 87.66, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)OC2c3ccccc3-c3ccccc32)cc1
InChIKey: XPKJQSOXNDTJKK-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 550.72, ALogP 5.67, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CN(C(=O)CNC(=O)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: DQFWYJXDMRJLRG-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 365.48, ALogP 2.71, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: AJLYDILJAAYXLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.48, ALogP 4.36, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: WQLJXSFBPQWKGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.51, ALogP 4.66, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(OCCCN4CCCCC4)c(C(C)C)c23)cc1O
InChIKey: AMXNSLRKKKRQCE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.56, ALogP 4.87, HBA 7, HBD 2, PSA 74.92, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: KBABTVTZUXZWHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.59, ALogP 5.65, HBA 2, HBD 2, PSA 61.96, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: OQEHAUVVSWHDPI-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 564.7, ALogP 5.76, HBA 5, HBD 2, PSA 113.01, QED 0.27
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NSWBJPTXKZWEHU-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.37, ALogP 4.02, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)OC)ccc23)cc1
InChIKey: VFGXUKOXRHUKCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.55, ALogP 4.21, HBA 4, HBD 2, PSA 88.26, QED 0.37
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NIXVPRZGLWPRBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.66, ALogP 7.22, HBA 3, HBD 2, PSA 75.1, QED 0.19
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: ILCUBDGRKATXJR-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.12, ALogP 5.37, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HBMAXJIBKXCEEQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.11, ALogP 3.71, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: PRHSSTWRJVSBAX-NSCUHMNNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.14, ALogP 4.13, HBA 5, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC1CCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KHZONJYOJMWNJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCN(c4ccccc4)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: IOWRLBKYIIYWKF-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.21, ALogP 5.71, HBA 5, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1
InChIKey: QGCMTZLAQQNVTP-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.05, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)C3)ccc1C2)c1ccc(Cl)s1
InChIKey: JVXYJXUPEYPPEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.08, ALogP 3.32, HBA 6, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HLOHGSQIYIKVGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.08, ALogP 3.58, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: UDDOZWWBHVIGDS-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.43, ALogP 4.75, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: ILCUBDGRKATXJR-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.12, ALogP 5.37, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HBMAXJIBKXCEEQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.11, ALogP 3.71, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: PRHSSTWRJVSBAX-NSCUHMNNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.14, ALogP 4.13, HBA 5, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC1CCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KHZONJYOJMWNJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCN(c4ccccc4)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: IOWRLBKYIIYWKF-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.21, ALogP 5.71, HBA 5, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1
InChIKey: QGCMTZLAQQNVTP-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.05, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)C3)ccc1C2)c1ccc(Cl)s1
InChIKey: JVXYJXUPEYPPEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.08, ALogP 3.32, HBA 6, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HLOHGSQIYIKVGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.08, ALogP 3.58, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: ILCUBDGRKATXJR-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.12, ALogP 5.37, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HBMAXJIBKXCEEQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.11, ALogP 3.71, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: PRHSSTWRJVSBAX-NSCUHMNNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.14, ALogP 4.13, HBA 5, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC1CCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KHZONJYOJMWNJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCN(c4ccccc4)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: IOWRLBKYIIYWKF-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.21, ALogP 5.71, HBA 5, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1
InChIKey: QGCMTZLAQQNVTP-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.05, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)C3)ccc1C2)c1ccc(Cl)s1
InChIKey: JVXYJXUPEYPPEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.08, ALogP 3.32, HBA 6, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HLOHGSQIYIKVGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.08, ALogP 3.58, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: ILCUBDGRKATXJR-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.12, ALogP 5.37, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HBMAXJIBKXCEEQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.11, ALogP 3.71, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: PRHSSTWRJVSBAX-NSCUHMNNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.14, ALogP 4.13, HBA 5, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC1CCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KHZONJYOJMWNJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCN(c4ccccc4)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: IOWRLBKYIIYWKF-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.21, ALogP 5.71, HBA 5, HBD 1, PSA 52.65, QED 0.4