lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(CCCC(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)O)cc2s1
InChIKey: RTROYMXMLRVHBZ-IBVKSMDESA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.66, ALogP 6.43, HBA 4, HBD 2, PSA 79.29, QED 0.25
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1)C(=O)O
InChIKey: RPPNGIBDLYBJPM-BEFAXECRSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.46, ALogP 3.29, HBA 5, HBD 3, PSA 129.48, QED 0.47
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(C(=O)O)n1)C(=O)O
InChIKey: ZGZOWIGWICXUAP-KDOFPFPSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Fluorescence Lifetime-Based Assay: See A fluorescence lifetime-based assay for protease inhibitor profiling on human kallikrein 7 Doering K, Meder G, Hinnenberger M, Woelcke J, Mayr L M, Hassiepen U Biomol Screen. 2009 January; 14(1):1-9. Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 pM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 421.45, ALogP 3.23, HBA 4, HBD 4, PSA 132.38, QED 0.42
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(C(=O)O)c1)C(=O)O
InChIKey: CXDCBPLMHAFCCH-HXOBKFHXSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.49, ALogP 4.5, HBA 3, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)C(=O)O)C(=O)O
InChIKey: YCZFGFJXTINBHZ-UZLBHIALSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.5, ALogP 3.99, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)cc(C(=O)O)o1)C(=O)O
InChIKey: ONNUXPTYPGZZBK-BEFAXECRSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.46, ALogP 3.46, HBA 5, HBD 3, PSA 133.91, QED 0.46
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIKey: UVUIZZPSNWBCEK-CZAAIQMYSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.5, ALogP 3.63, HBA 3, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NCC(=O)O)C(=O)O
InChIKey: JSAOPPSCSSMQLN-KDOFPFPSSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.43, ALogP 2.76, HBA 3, HBD 4, PSA 115.73, QED 0.53
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)n1ccc(C(=O)O)n1)C(=O)O
InChIKey: DQOBOCPZWNUNMH-BEFAXECRSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.45, ALogP 3.53, HBA 5, HBD 3, PSA 121.52, QED 0.51
Compound (SMILES): C[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1)C(=O)O
InChIKey: PQBHIPADCOQVIZ-UGSOOPFHSA-N
Target: Membrane metallo-endopeptidase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q495T6
Assay: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 428.87, ALogP 4.15, HBA 5, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nnn(Cc2ccccc2)n1)C(=O)OCc1ccccc1
InChIKey: VEMKJCMQRXTRMQ-NJHZRGNWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Fluorescence Lifetime-Based Assay: See A fluorescence lifetime-based assay for protease inhibitor profiling on human kallikrein 7 Doering K, Meder G, Hinnenberger M, Woelcke J, Mayr L M, Hassiepen U Biomol Screen. 2009 January; 14(1):1-9. Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 pM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.67, ALogP 5.5, HBA 7, HBD 1, PSA 99, QED 0.2
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C(=O)O)n[nH]1)C(=O)O
InChIKey: MIAHQIQESNFCRN-ACJLOTCBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Fluorescence Lifetime-Based Assay: See A fluorescence lifetime-based assay for protease inhibitor profiling on human kallikrein 7 Doering K, Meder G, Hinnenberger M, Woelcke J, Mayr L M, Hassiepen U Biomol Screen. 2009 January; 14(1):1-9. Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 pM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 455.9, ALogP 3.88, HBA 4, HBD 4, PSA 132.38, QED 0.39
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)O)o1)C(=O)O
InChIKey: SEXMGZXPJZODQW-KUHUBIRLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Fluorescence Lifetime-Based Assay: See A fluorescence lifetime-based assay for protease inhibitor profiling on human kallikrein 7 Doering K, Meder G, Hinnenberger M, Woelcke J, Mayr L M, Hassiepen U Biomol Screen. 2009 January; 14(1):1-9. Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 pM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.89, ALogP 4.75, HBA 4, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)c([C@H]3CC[C@H](c4ccccc4)NC3)o2)cc1
InChIKey: TWMBNPCRYUBAJF-FCHUYYIVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.48, ALogP 5.61, HBA 4, HBD 1, PSA 50.95, QED 0.5
Compound (SMILES): CC(=O)N1C[C@H](c2[nH]c(-c3ccccc3)nc2-c2ccccn2)CC[C@H]1c1ccccc1
InChIKey: XCAJLNFIIKMIJF-VWNXMTODSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.53, ALogP 5.61, HBA 3, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc(-c3ncccn3)c([C@@H]3CC[C@@H](c4ccccc4)NC3)[nH]2)cc1
InChIKey: DJAZZULACIWTPD-QUCCMNQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.93, ALogP 5.4, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(-c2nc(-c3ncccn3)c(C3CCN(CCc4ccccc4)CC3)o2)cc1
InChIKey: ULSJKZIHGJPJNY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 428.51, ALogP 5.36, HBA 5, HBD 0, PSA 55.05, QED 0.41
Compound (SMILES): Clc1ccc(-c2nc(-c3ncccn3)c(C3CCN(CCc4ccccc4)CC3)[nH]2)cc1
InChIKey: CQQKTUASFMHQMA-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 443.98, ALogP 5.61, HBA 4, HBD 1, PSA 57.7, QED 0.42
Compound (SMILES): c1ccc(CCN2C[C@H](c3[nH]c(-c4ccccc4)nc3-c3ccccn3)CC[C@H]2c2ccccc2)cc1
InChIKey: RWKQYDFJQBJUGR-DGPALRBDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 484.65, ALogP 7.3, HBA 3, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccn3)c(C3CCN(CCc4ccccc4)CC3)s2)cc1
InChIKey: LRWFBAUJOJTNFL-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 443.59, ALogP 6.43, HBA 4, HBD 0, PSA 29.02, QED 0.34
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)c(C3CCN(CCc4ccccc4)CC3)s2)cc1
InChIKey: QMNOGHCKDUPRLK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.05, ALogP 6.95, HBA 4, HBD 0, PSA 29.02, QED 0.31
Compound (SMILES): c1ccc(CCN2CCC(c3sc(-c4ccccc4)nc3-c3ccccc3)CC2)cc1
InChIKey: ZGOWMANVWHTSLQ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.61, ALogP 6.9, HBA 3, HBD 0, PSA 16.13, QED 0.33
Compound (SMILES): Clc1ccc(-c2nc(-c3ncccn3)c([C@@H]3CC[C@H](c4ccccc4)NC3)[nH]2)cc1
InChIKey: DJAZZULACIWTPD-UYAOXDASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 uL mix volume. The reactions were monitored continuously over 25 min at 37Â° C. to obtain initial velocities. IC50 values were calculated by comparing the resulting rates of reaction of the inhibited.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.93, ALogP 5.4, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIKey: PQSZLQWHLSSGQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition Assay: FAAH activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate Arachidonoyl 7-Amino, 4-methyl Coumarin Amide (AAMCA) by FAAH. Inhibition of FAAH activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of FAAH protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 120 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 0, 1 or 3 hours at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 344.41, ALogP 4.65, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIKey: HFEFMQVTVZOJLC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition Assay: FAAH activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate Arachidonoyl 7-Amino, 4-methyl Coumarin Amide (AAMCA) by FAAH. Inhibition of FAAH activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of FAAH protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 120 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 0, 1 or 3 hours at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.4, ALogP 4.79, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1F)N1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIKey: OYKNEKYHRLBMTC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition Assay: FAAH activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate Arachidonoyl 7-Amino, 4-methyl Coumarin Amide (AAMCA) by FAAH. Inhibition of FAAH activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of FAAH protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 120 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 0, 1 or 3 hours at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.4, ALogP 4.79, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(Nc1cccnc1)N1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIKey: OJNMDFAPRGQGBO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition Assay: FAAH activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate Arachidonoyl 7-Amino, 4-methyl Coumarin Amide (AAMCA) by FAAH. Inhibition of FAAH activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of FAAH protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 120 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 0, 1 or 3 hours at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 345.4, ALogP 4.04, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4ccncn4)C3)nc2)c1
InChIKey: XWQAAAKUKBKZNR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.46, ALogP 2.86, HBA 7, HBD 1, PSA 98.7, QED 0.56
Compound (SMILES): COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4cnccn4)C3)nc2)c1
InChIKey: PJLSNOYLAQEJLZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.46, ALogP 2.86, HBA 7, HBD 1, PSA 98.7, QED 0.56
Compound (SMILES): COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1
InChIKey: JKZDNQWCCLHQNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.46, ALogP 2.86, HBA 7, HBD 1, PSA 98.7, QED 0.56
Compound (SMILES): COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4cccnc4)C3)nc2)c1
InChIKey: KUYLWYGIJNQGJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.47, ALogP 3.46, HBA 6, HBD 1, PSA 85.81, QED 0.56
Compound (SMILES): O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3cccc(OCCOCc4ccccc4)c3)cn2)C1
InChIKey: KWGBRFMUYCLMJO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.56, ALogP 4.43, HBA 7, HBD 1, PSA 98.7, QED 0.32
Compound (SMILES): O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3cccc(OCCO)c3)cn2)C1
InChIKey: RUVJJFSFPPMCNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.43, ALogP 2.2, HBA 7, HBD 2, PSA 109.7, QED 0.62
Compound (SMILES): COCCOc1ccc(OC)c(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1
InChIKey: YNZXNGQXSSMPCL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.48, ALogP 2.87, HBA 8, HBD 1, PSA 107.93, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1
InChIKey: JQWUVQIJUMPKBT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.43, ALogP 2.85, HBA 7, HBD 1, PSA 98.7, QED 0.67
Compound (SMILES): O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3ccccc3)cn2)C1
InChIKey: VSQUREFTKYDATG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.38, ALogP 2.83, HBA 5, HBD 1, PSA 80.24, QED 0.78
Compound (SMILES): COCCOc1ccc(Cl)c(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1
InChIKey: IOWKVAJMGCBODV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.9, ALogP 3.51, HBA 7, HBD 1, PSA 98.7, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1F
InChIKey: GQVNLDQKGBHOIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.39, ALogP 2.98, HBA 6, HBD 1, PSA 89.47, QED 0.71
Compound (SMILES): O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3c(F)cccc3I)cn2)C1
InChIKey: GGCFIRCHRYJLDO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition Assay: Human FAAH 1 activity was determined by measuring the liberation of the highly fluorescent 7-amino, 4-methyl Coumarin (AMC) generated during hydrolysis of the substrate arachidonoyl 7-amino, 4-methyl coumarin amide (AAMCA) by FAAH. Inhibition of human FAAH 1 activity was determined as a percentage reduction of the fluorescence determined in the absence of compound.The assay was carried out in black-walled, clear bottom, 384-well plates. 27.5 ul of human FAAH 1 protein (in FAAH assay buffer: 50 mM Hepes, 0.01% Triton X-100, 1 mM EDTA, 0.5 mg/ml BSA (fatty-acid-free), pH 8.2) was pre-incubated, at 10 nM, with increasing concentrations of compounds (2.5 ul in 100% DMSO) for 1 hour at room temperature. 2.5 ul of DMSO was added for total controls (100% FAAH activity) and 2.5 ul of URB-597, a known inhibitor of FAAH activity, (at a final, saturating, concentration of 10 uM) was used for non-specific controls (0 FAAH activity).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.26, ALogP 3.58, HBA 5, HBD 1, PSA 80.24, QED 0.57