lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CCC4(CCCO4)C3)cc2)C1
InChIKey: ITLSCXJIZRFPAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.53, ALogP 3.39, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): O=C(O)c1[nH]c(-c2cccs2)cc1-c1ccc(F)cc1
InChIKey: NGOHZGHIINCZLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 287.31, ALogP 4.25, HBA 2, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): O=C(O)c1[nH]c(-c2ccoc2)cc1-c1ccc(O)cc1
InChIKey: GTHIWOYOBLUMPY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 269.26, ALogP 3.35, HBA 3, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(O)cc2)cc1
InChIKey: GEKPDVXWCPRPFT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.43, ALogP 4.36, HBA 5, HBD 3, PSA 104.56, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(F)cc2)nc1
InChIKey: OCFQHQCYJISNLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.48, ALogP 4.66, HBA 5, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(O)cc2)cc1
InChIKey: QTDGOLQQCBXUSF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.42, ALogP 3.7, HBA 5, HBD 5, PSA 127.59, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(F)cc2)nc1
InChIKey: KZVZDNHKHYIMMB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 436.47, ALogP 3.99, HBA 5, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(F)cc2)cc1
InChIKey: CNOWOXXSYNLOJR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.41, ALogP 4.13, HBA 4, HBD 4, PSA 107.36, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(O)cc2)cc1
InChIKey: LFEKORZSWOREFY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.49, ALogP 4.16, HBA 5, HBD 5, PSA 114.45, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccoc2)cc1
InChIKey: OUFJXJJAONPLLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 744.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 417.42, ALogP 3.7, HBA 5, HBD 5, PSA 127.59, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)Nc2ccc(C(=O)NO)o2)cc1
InChIKey: ZDHSUDUPVXTZHM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.42, ALogP 4.32, HBA 5, HBD 4, PSA 116.59, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccccc3)cc2-c2ccc(F)cc2)o1
InChIKey: PRGIDXCMQOBJCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding Assay: Measurement of EP2 receptor binding affinity was carried out according to the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285 (2000)). A test compound dissolved in dimethylsulfoxide and [3H]PGE2 (NET-428, available from PerkinElmer Inc.) (final concentration: 10 nM) were added to a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2, 1 mM EDTA) in which 10 μg of a membrane fraction (ES-562-M, available from Euroscreen S.A.) of HEK293 cells expressing human EP2 receptor had been suspended, followed by incubation at 30° C. for 60 minutes. The membrane fraction was recovered on glass fiber filter paper (GF/B, available from Whatman PLC) using a cell harvester (M30R, available from Brandel Inc.), and after washing with a buffer solution (10 mM MES-KOH (pH 6.0), 10 mM MgCl2), radioactivity was measured with a liquid scintillation analyzer (2000CA, available from Packard).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.41, ALogP 4.13, HBA 4, HBD 4, PSA 107.36, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)Nc2cccc(CC(=O)NO)c2)cc1
InChIKey: IRPKGHDXTSHWAC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.49, ALogP 4.66, HBA 4, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccsc2)cc1
InChIKey: GPGGCNQZIWRUGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 433.49, ALogP 4.16, HBA 5, HBD 5, PSA 114.45, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HXVFEQPXJNUVNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 516.6, ALogP 6.12, HBA 4, HBD 4, PSA 109.24, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)Nc3ccccc3S)cc2)cc1
InChIKey: DPKPNPAZPYFQLM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 533.65, ALogP 6.83, HBA 4, HBD 4, PSA 83.22, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)Nc3ccccn3)cc2)cc1
InChIKey: CJPQHCIMSKHOBF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.57, ALogP 5.93, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(O)cc2)cc1
InChIKey: MMSGALSNHXCNDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.54, ALogP 5.41, HBA 5, HBD 5, PSA 133.38, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccccc2)cc1
InChIKey: NRCPKXNQDZLOCF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 502.57, ALogP 5.82, HBA 4, HBD 5, PSA 120.24, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccsc3)cc2-c2ccc(O)cc2)cc1
InChIKey: SEYQQVKFMOLZCN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.6, ALogP 5.88, HBA 5, HBD 5, PSA 120.24, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccoc2)cc1
InChIKey: RZUFVMUYNQBONC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 8547 nM (pChEMBL 5.070000171661377)
Descriptors: MW 492.54, ALogP 5.41, HBA 5, HBD 5, PSA 133.38, QED 0.19
Compound (SMILES): Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: FOQUYUYQYFYEIK-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.41, ALogP 4.73, HBA 5, HBD 2, PSA 93.45, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIKey: XCJDJVFPPOKBIU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.42, ALogP 4.66, HBA 5, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(C(F)(F)F)c1
InChIKey: LEZDRMZGYSQUEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.39, ALogP 5.37, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: VBCVSWOEMPKQKD-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.84, ALogP 4.99, HBA 5, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: MKLKAQMPKHNQPR-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.39, ALogP 5.36, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: WHTVALHEMKRION-JTQLQIEISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 502.28, ALogP 5.73, HBA 5, HBD 2, PSA 93.45, QED 0.45
Compound (SMILES): Cn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(C(F)(F)F)c1
InChIKey: YZYUFGCMJDMLRO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.4, ALogP 5.29, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(OC(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: QUHMFZSLHRSAPJ-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.4, ALogP 4.94, HBA 6, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: RMXNYLYIBGRUNH-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Radioligand Binding Assay:: The radioligand EP4 binding assay was performed using ChemiScreen recombinant human EP4 receptor membrane preparations from Millipore, according to manufacturer's instructions. Briefly, membranes prepared from Chem-1 cells overexpressing human EP4 cDNA (Millipore) were mixed with 1.8 nmol.L−1 [3H]-PGE2 and 5 μmol.L−1 unlabelled PGE2 in the presence or absence of various concentrations of testing compounds in binding buffer (50 mmol.L−1 HEPES, pH 7.4, 5 mmol.L−1 MgCl2, 1 mmol.L−1 CaCl2, 0.2% BSA) in a nonbinding 96-well plate, and incubated for 1-2 h at room temperature. Prior to filtration, a GF/C 96-well filter plate was coated with 0.33% polyethyleneimine for 30 min, then washed with 50 mmol.L−1 HEPES, pH 7.4, 0.5% BSA. Binding reactions were transferred to the filter plate, and washed 3 times with Wash Buffer (1 mL per well per wash).
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.4, ALogP 5.28, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: UVHQROGQZREZCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: The GSK-3β activity was determined by incubation of a mixture of recombinant human GSK-3 enzyme, a phosphate source and GSK-3 substrate in the presence and in the absence of the corresponding test compound, and by measuring the GSK-3 activity of this mixture.Recombinant human glycogen synthase kinase 313 was assayed in MOPS 8 mM pH 7.3, EDTA 0.2 mM, MgCl2 10 mM and sodium orthovanadate 0.25 mM in the presence of 62.5 μM of Phospho-Glycogen Synthase Peptide-2 (GS-2), 0.5 μCi γ-33P-ATP and unlabelled ATP at a final concentration of 12.5 μM. The final assay volume was 20 μl. After incubation for 30 minutes at 30° C., 15 μl aliquots were spotted onto P81 phosphocellulose papers. Filters were washed four times for at least 10 minutes each and counted with 1.5 ml of scintillation cocktail in a scintillation counter.
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 270.29, ALogP 2.74, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: FBDOWURNGYMLPJ-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 455.9, ALogP 3.43, HBA 5, HBD 3, PSA 135.52, QED 0.43
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-YADHBBJMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-FCHUYYIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-FGZHOGPDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: QCVLVTVGVJUODZ-UNMCSNQZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.99, ALogP 2.39, HBA 7, HBD 5, PSA 201.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: MFTZEUCXFCXINH-UNMCSNQZSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 570.99, ALogP 2.39, HBA 7, HBD 5, PSA 201.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: PZMQNEDVJSDLAW-SFTDATJTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 556.96, ALogP 2, HBA 7, HBD 5, PSA 201.92, QED 0.21
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C(N)=O
InChIKey: CNPRJTXDIHRZPF-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.03, ALogP 3.41, HBA 7, HBD 3, PSA 153.62, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: LFUNCOOVDREPBK-GOTSBHOMSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 599.04, ALogP 3.17, HBA 7, HBD 5, PSA 201.92, QED 0.16
Compound (SMILES): NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: QDHXNZRPVLUOML-DQEYMECFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 613.07, ALogP 3.26, HBA 8, HBD 4, PSA 190.92, QED 0.12
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIKey: HCTHWCGSCVVHLJ-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 1.11, HBA 5, HBD 3, PSA 135.52, QED 0.62
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FFHINXVCVWQCSG-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 506.56, ALogP 2.67, HBA 6, HBD 4, PSA 164.62, QED 0.28
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1
InChIKey: HXOLPPZDNXMRHR-UNMCSNQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 536.54, ALogP 1.74, HBA 7, HBD 5, PSA 201.92, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BMJUABISSDGKOA-UNMCSNQZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.53, ALogP 2.28, HBA 6, HBD 4, PSA 164.62, QED 0.3
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1
InChIKey: NZUPMMOEPOVBQE-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.51, ALogP 1.35, HBA 7, HBD 5, PSA 201.92, QED 0.22
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JUEZHKLAFJJQNE-VXKWHMMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 549.58, ALogP 1.53, HBA 7, HBD 5, PSA 207.71, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIKey: OFRXWZGHEVNQHU-VXKWHMMOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 549.58, ALogP 1.53, HBA 7, HBD 5, PSA 207.71, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIKey: VFEIVMVXXWQZER-VXKWHMMOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.6, ALogP 0.93, HBA 7, HBD 5, PSA 213.5, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIKey: IIUXBHAJTPNCIR-KKSFZXQISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.53, ALogP 2.28, HBA 6, HBD 4, PSA 164.62, QED 0.3
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1
InChIKey: KNJBHXZWYFARSA-HOTGVXAUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.47, ALogP -0.62, HBA 8, HBD 5, PSA 206.6, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)on1
InChIKey: FRXRVVOCWBNHOQ-HOTGVXAUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 474.47, ALogP 0.46, HBA 7, HBD 5, PSA 201.92, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1noc(-c2ccccc2)n1
InChIKey: MNXXFUIRJNLTHG-KBPBESRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.46, ALogP -0.15, HBA 8, HBD 5, PSA 214.81, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1csc(-c2ccccc2)n1
InChIKey: XNQPIVCSZRQAQO-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.54, ALogP 0.93, HBA 7, HBD 5, PSA 188.78, QED 0.26