lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4cc(C(=O)c5ccc(Oc6ccccc6F)cc5OCC(C)NN)cnc4[nH]3)n[nH]c2c1
InChIKey: GWKQJEUWCULNQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: High ATP Caliper Endpoint Assay: JAK1 enzyme (Invitrogen) stock solution is made up at 5.2 uM in sterile water. JAK1 enzyme stock is diluted to 20 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma) with the addition of one protease tablet per 25 mls buffer (Roche). ATP is made up at 10 mM stock in sterile water and diluted to 5 mM in assay buffer. Peptide H236 (Caliper Life Sciences) is made up at 1.5 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 10 nM. Compound and enzyme are pre-incubated for 30 minutes at room temperature.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 675.7, ALogP 6.97, HBA 9, HBD 5, PSA 164.06, QED 0.06
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4cc(Cc5ccc(N6C=CC=CC6)nc5)cnc4[nH]3)n[nH]c2c1
InChIKey: MFQQSENHQUNYRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: High ATP Caliper Endpoint Assay: JAK1 enzyme (Invitrogen) stock solution is made up at 5.2 uM in sterile water. JAK1 enzyme stock is diluted to 20 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma) with the addition of one protease tablet per 25 mls buffer (Roche). ATP is made up at 10 mM stock in sterile water and diluted to 5 mM in assay buffer. Peptide H236 (Caliper Life Sciences) is made up at 1.5 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 10 nM. Compound and enzyme are pre-incubated for 30 minutes at room temperature.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.61, ALogP 6.45, HBA 6, HBD 3, PSA 106.61, QED 0.22
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4cc(Cc5ccc6c(n5)NCC=C6)cnc4[nH]3)n[nH]c2c1
InChIKey: AHQAEMYOKGZVTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: High ATP Caliper Endpoint Assay: JAK1 enzyme (Invitrogen) stock solution is made up at 5.2 uM in sterile water. JAK1 enzyme stock is diluted to 20 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma) with the addition of one protease tablet per 25 mls buffer (Roche). ATP is made up at 10 mM stock in sterile water and diluted to 5 mM in assay buffer. Peptide H236 (Caliper Life Sciences) is made up at 1.5 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 10 nM. Compound and enzyme are pre-incubated for 30 minutes at room temperature.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 517.57, ALogP 6, HBA 6, HBD 4, PSA 115.4, QED 0.22
Compound (SMILES): O=C(c1cnc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC(F)(F)F)ccc34)nc2c1)c1cnc(N2CCCCC2)cn1
InChIKey: ZYCGBXSNJFHTGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: High ATP Caliper Endpoint Assay: JAK1 enzyme (Invitrogen) stock solution is made up at 5.2 uM in sterile water. JAK1 enzyme stock is diluted to 20 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma) with the addition of one protease tablet per 25 mls buffer (Roche). ATP is made up at 10 mM stock in sterile water and diluted to 5 mM in assay buffer. Peptide H236 (Caliper Life Sciences) is made up at 1.5 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 10 nM. Compound and enzyme are pre-incubated for 30 minutes at room temperature.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.58, ALogP 6.13, HBA 8, HBD 3, PSA 136.57, QED 0.15
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 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 = 10 nM (pChEMBL 8)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O
InChIKey: ODHDKYQTZUUNJQ-WLRWDXFRSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 519.5, ALogP 2.4, HBA 7, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIKey: YIZVHILZJRFUOV-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.42, ALogP 4.17, HBA 4, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): CC1(O)CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIKey: LZQOFODQYKDVGM-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 518.94, ALogP 3.81, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)c3ccsc3)nc21
InChIKey: VVHCCEBTRHOKIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.47, ALogP 1.68, HBA 7, HBD 3, PSA 110.24, QED 0.58
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(F)cc2)cc1OC
InChIKey: CQJVOHRUQBNKME-KOEQRZSOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 525.58, ALogP 5.53, HBA 5, HBD 3, PSA 102.68, QED 0.15
Compound (SMILES): COc1cc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(F)cc2)ccc1F
InChIKey: KEFMLZSNFRFYAV-LFVJCYFKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.54, ALogP 5.66, HBA 4, HBD 3, PSA 93.45, QED 0.16
Compound (SMILES): CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2F)cc1
InChIKey: LDFYFRGBIWCMFK-XIEYBQDHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 511.62, ALogP 6.24, HBA 4, HBD 3, PSA 84.22, QED 0.11
Compound (SMILES): COc1ccc(/C(=C\c2ccc(OC)c(OC)c2)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: PRJYRTCDAYWAGF-NLRVBDNBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.62, ALogP 5.4, HBA 6, HBD 3, PSA 111.91, QED 0.14
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2F)cc1OC
InChIKey: BCUNQTOANJPNSK-JJIBRWJFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.58, ALogP 5.53, HBA 5, HBD 3, PSA 102.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(C)cc2)cc1OC
InChIKey: KEAXYLKXZYDTTP-NLRVBDNBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.62, ALogP 5.7, HBA 5, HBD 3, PSA 102.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2)cc1OC
InChIKey: CIHNSUCKYDIUKO-XIEYBQDHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 507.59, ALogP 5.4, HBA 5, HBD 3, PSA 102.68, QED 0.16
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccc(F)c2)cc1OC
InChIKey: XOWXQOKXGQJGPX-PCLIKHOPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volume of the assay was 100 pt. Mouse liver enzyme (10 mg/ml) was diluted 1:6 with HDAC buffer. Enzyme cocktail was made of 10 μL of diluted enzyme and 30 μL of HDAC buffer. 40 μl of enzyme cocktail followed by 10 μL of test compound (1 μM and 10 μM) or buffer (control) was added to each well. The plate was pre-incubated at 37° C. for 5 minutes. The HDAC reaction was started by adding 50 μl of HDAC substrate Boc-Lys (Ac)-AMC (Bachem AG, Switzerland). The plate was incubated at 37° C. for 30 min. The reaction was stopped by adding 100 μL, of Trypsin stop solution and incubating at 37° C. for 15-30 min. Measuring the fluorescence at excitation wavelength of 360 nm and emission wavelength of 460 nm monitored the release of AMC. Buffer alone and substrate alone served as blank.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.58, ALogP 5.53, HBA 5, HBD 3, PSA 102.68, QED 0.15
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N6CCC(N7CCN(C)CC7)CC6)cc5)cccn4n3)c2)CC1
InChIKey: JRZYQSWRVKTLRS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 565.77, ALogP 4.11, HBA 9, HBD 1, PSA 58.42, QED 0.38
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)C(=O)C1
InChIKey: KRJYYPYWISUTPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 474.51, ALogP 3.67, HBA 7, HBD 1, PSA 82.84, QED 0.44
Compound (SMILES): CCN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)C(=O)C1
InChIKey: ZUNWJKKWGIHHOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 13.19 nM (pChEMBL 7.880000114440918)
Descriptors: MW 488.53, ALogP 4.06, HBA 7, HBD 1, PSA 82.84, QED 0.41
Compound (SMILES): CCn1cc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cn1
InChIKey: BBLVELRPVZJYET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 382.45, ALogP 2.76, HBA 8, HBD 1, PSA 94.18, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1Nc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1
InChIKey: HTEFYFNFQMNJEL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 2.89, HBA 8, HBD 1, PSA 94.18, QED 0.57
Compound (SMILES): CCn1cc(Nc2nc3c(Oc4ccc(S(C)(=O)=O)cc4)cccn3n2)cn1
InChIKey: KSNFPTLPRIMAQM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 2.89, HBA 9, HBD 1, PSA 103.41, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cn2)CC1
InChIKey: RIMSDVSUOWUBJO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 537.65, ALogP 4.31, HBA 10, HBD 1, PSA 123.72, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cnn(C5CCNCC5)c4)nc23)cc1
InChIKey: CYKLGXFWQCLCAM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.53, ALogP 2.66, HBA 9, HBD 2, PSA 106.21, QED 0.49
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(Oc5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: QFUALAPVHOYKQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1646.77 nM (pChEMBL 5.78000020980835)
Descriptors: MW 478.58, ALogP 3.42, HBA 9, HBD 1, PSA 92.07, QED 0.45
Compound (SMILES): CCn1cc(Nc2nc3c(-c4ccc(C(F)(F)F)cc4)cccn3n2)cn1
InChIKey: JBIPAMCXIFPYEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 70.19 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.04, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(-c2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1
InChIKey: YZWGCTDUFHWNEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.46, ALogP 4.45, HBA 7, HBD 1, PSA 63.28, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1
InChIKey: VFMMGCYNGABEAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 2.96, HBA 10, HBD 1, PSA 106.65, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1
InChIKey: FHWGFHDPEDIUTR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 451.56, ALogP 2.84, HBA 9, HBD 1, PSA 97.42, QED 0.46
Compound (SMILES): Oc1cccn2nc(Nc3ccc(C(F)(F)F)cc3)nc12
InChIKey: CAYVNGCBWYOKMB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 294.24, ALogP 3.2, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4)nn12
InChIKey: PECORODLOOURKV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 5.62, HBA 7, HBD 1, PSA 80.99, QED 0.38
Compound (SMILES): c1ccc2c(c1)CCCN2c1nc2cccc(N3CCCc4ccccc43)n2n1
InChIKey: QHABBBQFUPYNRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.9, HBA 5, HBD 0, PSA 36.67, QED 0.49
Compound (SMILES): COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCNCC4)nn12
InChIKey: OWPJOUMIEMAPFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 3.97, HBA 6, HBD 2, PSA 63.48, QED 0.53
Compound (SMILES): COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nn12
InChIKey: YLFIYUBRMLINKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 47.41 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.6, ALogP 3.78, HBA 7, HBD 1, PSA 75, QED 0.43
Compound (SMILES): COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CCS(C)(=O)=O)CC4)nn12
InChIKey: IDSZJSILNXIQJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 27.55 nM (pChEMBL 7.559999942779541)
Descriptors: MW 505.64, ALogP 3.73, HBA 8, HBD 1, PSA 88.83, QED 0.39
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccc2nc(Nc3ccc4c(c3)CCNCC4)nn12
InChIKey: LZEQRBFKPKGWPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 23.38 nM (pChEMBL 7.630000114440918)
Descriptors: MW 453.47, ALogP 4.86, HBA 6, HBD 2, PSA 63.48, QED 0.46
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CCSC)CC4)nn12
InChIKey: OEDFDVPAQDUCBQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 135.43 nM (pChEMBL 6.869999885559082)
Descriptors: MW 527.62, ALogP 5.93, HBA 7, HBD 1, PSA 54.69, QED 0.32
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cccc2nc(Nc3ccc4c(c3)CCNCC4)nn12
InChIKey: FPPUUIJVXHUPPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 453.47, ALogP 4.86, HBA 6, HBD 2, PSA 63.48, QED 0.46
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nn12
InChIKey: PPWUHEVYHPGQSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 53.86 nM (pChEMBL 7.269999980926514)
Descriptors: MW 538.57, ALogP 4.66, HBA 7, HBD 1, PSA 75, QED 0.39
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CCS(C)(=O)=O)CC4)nn12
InChIKey: ZEYQFVYOGUYYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 43.74 nM (pChEMBL 7.360000133514404)
Descriptors: MW 559.61, ALogP 4.61, HBA 8, HBD 1, PSA 88.83, QED 0.35
Compound (SMILES): CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4)nc12
InChIKey: YAUMZGPYPDXNFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1103.03 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.62, ALogP 5.87, HBA 7, HBD 1, PSA 80.99, QED 0.37
Compound (SMILES): CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIKey: LTPHZQBJCGYNFF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.5, ALogP 4.23, HBA 6, HBD 2, PSA 63.48, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2ccc(Nc3nc4c(-c5cccc6c5OC(F)(F)O6)cccn4n3)cc2CC1
InChIKey: PXOIRRZGZYOEEM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 535.55, ALogP 5.8, HBA 8, HBD 1, PSA 90.22, QED 0.35
Compound (SMILES): FC1(F)Oc2cccc(-c3cccn4nc(Nc5ccc6c(c5)CCNCC6)nc34)c2O1
InChIKey: QPDPMQIYVGWLQX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 6499 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.43, ALogP 4.15, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)(=O)=O)CC4)nc12
InChIKey: PCQXROQPGBLXFI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 505.64, ALogP 3.98, HBA 8, HBD 1, PSA 88.83, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12
InChIKey: OQIXPWDOBHEBCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 212.47 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.6, ALogP 4.03, HBA 7, HBD 1, PSA 75, QED 0.43
Compound (SMILES): CS(=O)(=O)CCN1CCc2ccc(Nc3nc4c(-c5cccc6c5OC(F)(F)O6)cccn4n3)cc2CC1
InChIKey: OQEVXARZFLVRPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 222.96 nM (pChEMBL 6.650000095367432)
Descriptors: MW 541.58, ALogP 3.91, HBA 9, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cccc6c5OC(F)(F)O6)cccn4n3)cc2CC1
InChIKey: RJDZTGXGZLTKBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 30.41 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.54, ALogP 3.95, HBA 8, HBD 1, PSA 84.23, QED 0.43
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12
InChIKey: IUMBOHCPAQFZND-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1081.89 nM (pChEMBL 5.96999979019165)
Descriptors: MW 482.51, ALogP 4.92, HBA 7, HBD 1, PSA 57.93, QED 0.44
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12
InChIKey: HNNSZFDQKSQCSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.51, ALogP 4.92, HBA 7, HBD 1, PSA 57.93, QED 0.44
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIKey: YJZWDFYMYVPUGP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.28, HBA 7, HBD 1, PSA 80.99, QED 0.27
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCNCC4)c3)nc12
InChIKey: KFNBNZRWILIJRS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 481.21 nM (pChEMBL 6.320000171661377)
Descriptors: MW 467.5, ALogP 5.63, HBA 6, HBD 2, PSA 63.48, QED 0.4
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(OCCN4CCOCC4)cc3)nc12
InChIKey: FFDUXAGHGZHBAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1041.68 nM (pChEMBL 5.980000019073486)
Descriptors: MW 513.52, ALogP 4.88, HBA 8, HBD 1, PSA 73.15, QED 0.36
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: PLEBWWMVQMONSX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 3392.26 nM (pChEMBL 5.46999979019165)
Descriptors: MW 497.52, ALogP 5.64, HBA 7, HBD 1, PSA 63.92, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CC1
InChIKey: HERUJUPVZOCTHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 796.85 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.96, ALogP 4.46, HBA 7, HBD 1, PSA 57.93, QED 0.47
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)c2)CC1
InChIKey: QWEPJFLBYVYXQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 99.52 nM (pChEMBL 7)
Descriptors: MW 448.96, ALogP 4.46, HBA 7, HBD 1, PSA 57.93, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)cc2)CC1
InChIKey: LUURLSRRLKQXGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.52, ALogP 3.68, HBA 8, HBD 1, PSA 81.72, QED 0.49
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)c2)CC1
InChIKey: OICCSJIWOFIPMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1758.94 nM (pChEMBL 5.75)
Descriptors: MW 439.52, ALogP 3.68, HBA 8, HBD 1, PSA 81.72, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(O)cccn4n3)cc2)CC1
InChIKey: GMJMTYYYXRZTHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 324.39, ALogP 1.93, HBA 7, HBD 2, PSA 68.93, QED 0.77
Compound (SMILES): Cc1cccn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc12
InChIKey: JNVKOMRMWYVIMR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 302.36, ALogP 2.18, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(OCc5ccccc5C(N)=O)cccn4n3)c2)CC1
InChIKey: GBOHVKPNNRMCSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2359.82 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.54, ALogP 2.9, HBA 8, HBD 2, PSA 101.02, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIKey: UXJUTMMJJNWUCD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 3.5, HBA 7, HBD 2, PSA 105.46, QED 0.51
Compound (SMILES): CS(=O)(=O)CCN1CCc2ccc(Nc3nc4c(-c5cc(C(F)(F)F)ccc5Cl)cccn4n3)cc2CC1
InChIKey: XKAQVMPWGGIKDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 359.53 nM (pChEMBL 6.440000057220459)
Descriptors: MW 564.03, ALogP 5.26, HBA 7, HBD 1, PSA 79.6, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2ccc(Nc3nc4c(-c5cc(C(F)(F)F)ccc5F)cccn4n3)cc2CC1
InChIKey: VHCVVOQBUYTNSE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 541.55, ALogP 6.63, HBA 6, HBD 1, PSA 71.76, QED 0.29
Compound (SMILES): Fc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIKey: XMQPVAXAFMQRDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 137.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 441.43, ALogP 4.99, HBA 5, HBD 2, PSA 54.25, QED 0.44
Compound (SMILES): COc1ncccc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIKey: HEJQHCODAOVKLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 674.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.6, ALogP 5.66, HBA 8, HBD 1, PSA 93.88, QED 0.38
Compound (SMILES): COc1ncccc1-c1cccn2nc(Nc3ccc(C4CCNCC4)cc3)nc12
InChIKey: XCAHFWQHLZXNDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2351.49 nM (pChEMBL 5.630000114440918)
Descriptors: MW 400.49, ALogP 4.01, HBA 7, HBD 2, PSA 76.37, QED 0.53
Compound (SMILES): COc1ncccc1-c1cccn2nc(Nc3ccc(C4CCN(CC(=O)N(C)C)CC4)cc3)nc12
InChIKey: SFZNJQIXJINAKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 251.31 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.59, ALogP 3.81, HBA 8, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): COc1ncccc1-c1cccn2nc(Nc3ccc4ncccc4c3)nc12
InChIKey: RALVZYWWPRJVFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1346.05 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.4, ALogP 4.09, HBA 7, HBD 1, PSA 77.23, QED 0.51
Compound (SMILES): CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5ccc[nH]c5=O)cccn4n3)cc2)CC1
InChIKey: UGNZBKHAKBCJDW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.57, ALogP 3.1, HBA 7, HBD 2, PSA 98.63, QED 0.45