lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1
InChIKey: KKKFZDCXTYFTCF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.36, ALogP 1.63, HBA 5, HBD 2, PSA 87.32, QED 0.57
Compound (SMILES): CCN(CC)CCN(CC)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
InChIKey: SKURGNZTNIKREY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.5, ALogP 3.86, HBA 5, HBD 1, PSA 61.46, QED 0.49
Compound (SMILES): CCN(CC)CCN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
InChIKey: HXCCCKFNJUCUFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.48, ALogP 3.47, HBA 5, HBD 1, PSA 61.46, QED 0.53
Compound (SMILES): CCN(CCO)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
InChIKey: DHEPDJXAXMZNKW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 2.51, HBA 5, HBD 2, PSA 78.45, QED 0.58
Compound (SMILES): CC(C)N(Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2)C(C)C
InChIKey: DYGYPAIPIYRYHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.43, ALogP 4.31, HBA 4, HBD 1, PSA 58.22, QED 0.6
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)C3)cc1-2
InChIKey: NTFPSEQXKLIITP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.36, ALogP 2.26, HBA 5, HBD 2, PSA 78.45, QED 0.59
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(CCO)CC3)cc1-2
InChIKey: XPNFAFRXKIXGTN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.44, ALogP 3.29, HBA 5, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC4(CC3)OCCO4)cc1-2
InChIKey: MFUAIGJUMKKIAV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.68, QED 0.57
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCCC(O)C3)cc1-2
InChIKey: ZZJQLCHHNATGMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.39, ALogP 2.65, HBA 5, HBD 2, PSA 78.45, QED 0.58
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CC(O)C3)cc1-2
InChIKey: JWBBEMMPVOUECO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.34, ALogP 1.87, HBA 5, HBD 2, PSA 78.45, QED 0.59
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
InChIKey: PHDBMINVAVYWLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.43, ALogP 2.12, HBA 6, HBD 2, PSA 79.48, QED 0.52
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNC3CCC(O)CC3)cc1-2
InChIKey: FWHQMCOYZBRPKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.42, ALogP 3.09, HBA 5, HBD 3, PSA 87.24, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIKey: DMXWXVXGQLCKOY-VXJOIVPMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 505.37, ALogP 1.69, HBA 6, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O
InChIKey: DMXWXVXGQLCKOY-AYVTZFPOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.37, ALogP 1.69, HBA 6, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)C1O)C2
InChIKey: FTDVZFAEAFUIRP-FAQQKDIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.45, ALogP 1.63, HBA 6, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)C1O)C2
InChIKey: BZLUPDUKIUESRB-FAQQKDIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.48, ALogP 1.97, HBA 6, HBD 2, PSA 112.65, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1O
InChIKey: OPWLXRFLOSHBNJ-HSLMYDHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.46, ALogP 1.94, HBA 6, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O
InChIKey: JLAXABGHGCBAGV-RBZFPXEDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 514.46, ALogP 1.74, HBA 7, HBD 2, PSA 125.54, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O
InChIKey: QGMCXZMURXFXMP-WLRWDXFRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 503.43, ALogP 1.93, HBA 7, HBD 2, PSA 125.79, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIKey: QGMCXZMURXFXMP-JEOXALJRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503.43, ALogP 1.93, HBA 7, HBD 2, PSA 125.79, QED 0.6
Compound (SMILES): COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2
InChIKey: LKUDZOFKOABHPY-VOJFVSQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.45, ALogP 0.86, HBA 7, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@H]1O)C2
InChIKey: LKUDZOFKOABHPY-BBATYDOGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.45, ALogP 0.86, HBA 7, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O
InChIKey: ODHDKYQTZUUNJQ-WLRWDXFRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.5, ALogP 2.4, HBA 7, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIKey: ODHDKYQTZUUNJQ-JEOXALJRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.5, ALogP 2.4, HBA 7, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccc(F)cc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIKey: WRAFEJUBPSXFSJ-LHSJRXKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.46, ALogP 2.48, HBA 6, HBD 2, PSA 112.65, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1=O
InChIKey: CPQQGQCIBXVQCU-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.35, ALogP 1.9, HBA 6, HBD 1, PSA 109.49, QED 0.5
Compound (SMILES): CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)C2
InChIKey: YDOSDBLHYCUZRQ-UDBNUGGLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.49, ALogP 1.67, HBA 6, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)C1O
InChIKey: GFJBKPNUKUGKIS-WXPZDACBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 485.44, ALogP 1.64, HBA 7, HBD 2, PSA 125.79, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)C1O
InChIKey: OWCVNVQDIPAUOO-WXPZDACBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.51, ALogP 2.1, HBA 7, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)C2
InChIKey: UZRFJLLICAFQHT-NVAANYKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.46, ALogP 1.33, HBA 6, HBD 2, PSA 112.65, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)C1O
InChIKey: RLDBEXDQWHAZSW-PCODGMICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 496.47, ALogP 1.44, HBA 7, HBD 2, PSA 125.54, QED 0.6
Compound (SMILES): CC1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1=O
InChIKey: ONCYIFKJOZNHEY-ABLWVSNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 495.53, ALogP 2.61, HBA 7, HBD 1, PSA 109.49, QED 0.64
Compound (SMILES): CC1CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(C)(C)C)nc3C(F)(F)F)C2)C1=O
InChIKey: WGJBBIAXKAWQPJ-KIYNQFGBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 455.48, ALogP 1.79, HBA 6, HBD 1, PSA 109.49, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIKey: JLAXABGHGCBAGV-RNODOKPDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPP-IV Assay: Enzymatic reactions were conducted for various concentrations of inhibitors, using 100 μM Ac-Gly-Pro-AFC at 25° C. in a buffer solution containing 50 mM HEPES (pH 7.4), with the concentration of DPP-IV being 7.1 nM. IC50 values of the inhibitors were determined by measuring the amount of fluorescence so emitted in a fluorescence spectrometer after allowing an enzymatic reaction for 1 hour, and then calculating the concentration of inhibitors exhibiting 50% inhibition of the total enzymatic reaction. Spectra MAX GeminiXS fluorescence spectrometer (Molecular Device Co.) was used as the fluorescence spectrometer and the excitation and emission wavelengths were set to 400 nm and 505 nm, respectively.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.46, ALogP 1.74, HBA 7, HBD 2, PSA 125.54, QED 0.58
Compound (SMILES): Cc1c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O
InChIKey: OREFHJWLWMSGOW-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 453.27, ALogP 1.4, HBA 8, HBD 3, PSA 109.38, QED 0.54
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(C#N)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: SIQPPFUZXXNPJR-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.35, ALogP 0.34, HBA 9, HBD 3, PSA 133.17, QED 0.56
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(NCS(C)(=O)=O)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: BYCARCPDPRTESX-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 485.47, ALogP -0.12, HBA 11, HBD 4, PSA 155.55, QED 0.34
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: BXCRAKOLCBQVDO-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.23, ALogP 1.23, HBA 8, HBD 3, PSA 109.38, QED 0.53
Compound (SMILES): COC(=O)Cn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIKey: KGIAKEDGDXIUBD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 484.23, ALogP 1.76, HBA 8, HBD 1, PSA 95.22, QED 0.45
Compound (SMILES): Cn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: VVXAKSWTFCQAQG-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 520.69, ALogP 1.59, HBA 8, HBD 3, PSA 109.38, QED 0.44
Compound (SMILES): Cc1c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc2n(C)c1=O
InChIKey: OREFHJWLWMSGOW-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 453.27, ALogP 1.4, HBA 8, HBD 3, PSA 109.38, QED 0.54