lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C(=C/c2ccncc2)c2ccc(F)cc2)cc1
InChIKey: XBYGCHHOWAOLGT-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 466.52, ALogP 4.91, HBA 4, HBD 3, PSA 97.11, QED 0.27
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 = 8600 nM (pChEMBL 5.070000171661377)
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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 513.54, ALogP 5.66, HBA 4, HBD 3, PSA 93.45, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C(=C/c2ccnc3ccccc23)c2ccc(F)cc2)cc1
InChIKey: PXYJQPKFXTVSFR-ZXVVBBHZSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 516.58, ALogP 6.07, HBA 4, HBD 3, PSA 97.11, QED 0.18
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 = 82000 nM (pChEMBL 4.090000152587891)
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 = 20000 nM (pChEMBL 4.699999809265137)
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 = 9500 nM (pChEMBL 5.019999980926514)
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 = 34000 nM (pChEMBL 4.46999979019165)
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 = 7900 nM (pChEMBL 5.099999904632568)
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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 525.58, ALogP 5.53, HBA 5, HBD 3, PSA 102.68, QED 0.15
Compound (SMILES): COC(=O)c1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccc(Cl)c2)cc1
InChIKey: VSNSPFPIZNAZQJ-YZSQISJMSA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 540.02, ALogP 5.82, HBA 5, HBD 3, PSA 110.52, QED 0.11
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccs2)cc1OC
InChIKey: HIRQUAWHKRZMFX-CJLVFECKSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.62, ALogP 5.46, HBA 6, HBD 3, PSA 102.68, QED 0.2
Compound (SMILES): COc1ccc(/C(=C\c2ccc(F)cc2)C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SYZRONWXXUCNJL-HYARGMPZSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.44, ALogP 3.81, HBA 4, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(F)cc2)cc1
InChIKey: PHLPWHKCJXUCTB-HYARGMPZSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.51, ALogP 4.52, HBA 4, HBD 3, PSA 78.43, QED 0.17
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N6CCC(N7CCN(C)CC7)CC6)cc5)cccn4n3)c2)CC1
InChIKey: JRZYQSWRVKTLRS-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 = 45.02 nM (pChEMBL 7.349999904632568)
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: 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 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: 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 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: 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 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: 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 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: 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 = 2999 nM (pChEMBL 5.519999980926514)
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: 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 = 20.92 nM (pChEMBL 7.679999828338623)
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: 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 = 0.71 nM (pChEMBL 9.149999618530273)
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: 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 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 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 = 2.84 nM (pChEMBL 8.550000190734863)
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: 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 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 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 = 2999 nM (pChEMBL 5.519999980926514)
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: 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 = 475.64 nM (pChEMBL 6.320000171661377)
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: 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 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: 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 = 2540.53 nM (pChEMBL 5.590000152587891)
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 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 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: 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 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: 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 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: 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 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: 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 = 547.04 nM (pChEMBL 6.260000228881836)
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: 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 = 26.69 nM (pChEMBL 7.570000171661377)
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 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 = 52.76 nM (pChEMBL 7.28000020980835)
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 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 = 342.23 nM (pChEMBL 6.46999979019165)
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: 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 = 1947.44 nM (pChEMBL 5.710000038146973)
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: 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 5.87, HBA 7, HBD 1, PSA 80.99, QED 0.37
Compound (SMILES): CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIKey: LTPHZQBJCGYNFF-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 = 628.38 nM (pChEMBL 6.199999809265137)
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: 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 = 2114.62 nM (pChEMBL 5.670000076293945)
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: 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 = 43.61 nM (pChEMBL 7.360000133514404)
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: 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 = 249.52 nM (pChEMBL 6.599999904632568)
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 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 = 556.95 nM (pChEMBL 6.25)
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 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 = 24.83 nM (pChEMBL 7.610000133514404)
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: 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 = 1697.77 nM (pChEMBL 5.769999980926514)
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: 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 = 420.74 nM (pChEMBL 6.380000114440918)
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 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 = 2827.84 nM (pChEMBL 5.550000190734863)
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: 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 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: 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 = 28.92 nM (pChEMBL 7.539999961853027)
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 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 = 84.5 nM (pChEMBL 7.070000171661377)
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: 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 = 73.74 nM (pChEMBL 7.130000114440918)
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: 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 = 1104.46 nM (pChEMBL 5.960000038146973)
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: 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 = 1592.16 nM (pChEMBL 5.800000190734863)
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: 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 = 2562.89 nM (pChEMBL 5.590000152587891)
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: 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 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 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 = 566.68 nM (pChEMBL 6.25)
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: 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 = 2623.32 nM (pChEMBL 5.579999923706055)
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 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 = 142.78 nM (pChEMBL 6.840000152587891)
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: 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 = 3.43 nM (pChEMBL 8.460000038146973)
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 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 = 16.84 nM (pChEMBL 7.769999980926514)
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: 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 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: 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 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 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 = 2999 nM (pChEMBL 5.519999980926514)
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: 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 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: 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 = 999 nM (pChEMBL 6)
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: 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 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: 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 = 270.24 nM (pChEMBL 6.570000171661377)
Descriptors: MW 471.57, ALogP 3.1, HBA 7, HBD 2, PSA 98.63, QED 0.45
Compound (SMILES): O=c1[nH]cccc1-c1cccn2nc(Nc3ccc4ncccc4c3)nc12
InChIKey: OACSLTJBPBMQHG-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 354.37, ALogP 3.38, HBA 6, HBD 2, PSA 87.97, QED 0.52
Compound (SMILES): COc1ncc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIKey: SQCVHPRTROTKAZ-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 568.6, ALogP 6.68, HBA 8, HBD 1, PSA 93.88, QED 0.29
Compound (SMILES): COc1ncc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCNCC4)cc3)nc12
InChIKey: VMNOXOSQLRGWFQ-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 = 574.34 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.48, ALogP 5.03, HBA 7, HBD 2, PSA 76.37, QED 0.43
Compound (SMILES): COc1ncc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(CC(=O)N(C)C)CC4)cc3)nc12
InChIKey: SIJHEZJMLCLWJK-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 553.59, ALogP 4.83, HBA 8, HBD 1, PSA 87.89, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc4c(-c5cnn(-c6ccc(F)cc6)c5)cccn4n3)cc2)CC1
InChIKey: ZVSXTXDMLKZFIE-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 553.64, ALogP 6.58, HBA 8, HBD 1, PSA 89.58, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(Sc2cccn3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc23)cc1
InChIKey: QKRSROPAINLTDB-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 558.71, ALogP 6.7, HBA 8, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): Fc1ccc(-n2cc(-c3cccn4nc(Nc5ccc(C6CCNCC6)cc5)nc34)cn2)cc1
InChIKey: OBYQEAJRBHZJFM-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 = 119.79 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.53, ALogP 4.93, HBA 7, HBD 2, PSA 72.07, QED 0.39
Compound (SMILES): CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5cnn(-c6ccc(F)cc6)c5)cccn4n3)cc2)CC1
InChIKey: WRKUJCHNZTZQDY-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 = 1374.28 nM (pChEMBL 5.860000133514404)
Descriptors: MW 538.63, ALogP 4.73, HBA 8, HBD 1, PSA 83.59, QED 0.32
Compound (SMILES): COc1cnc(-c2cccn3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc23)cn1
InChIKey: CKARLZQNJNQNMT-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 501.59, ALogP 5.05, HBA 9, HBD 1, PSA 106.77, QED 0.4