lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: XQQVGPODKFLFIG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.42, ALogP 4.03, HBA 6, HBD 3, PSA 110.23, QED 0.44
Compound (SMILES): Cc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ccc1F
InChIKey: MCMNKYIBBPTWOO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.4, ALogP 5.19, HBA 4, HBD 2, PSA 71.32, QED 0.43
Compound (SMILES): COc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
InChIKey: ADIFMZOOUGSSJC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.42, ALogP 3.73, HBA 7, HBD 3, PSA 119.46, QED 0.42
Compound (SMILES): Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1
InChIKey: RESWFERBJYGOAI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 427.39, ALogP 3.72, HBA 6, HBD 3, PSA 110.23, QED 0.46
Compound (SMILES): Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
InChIKey: DQFHDSRGHGXQTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 441.42, ALogP 4.03, HBA 6, HBD 3, PSA 110.23, QED 0.44
Compound (SMILES): Cc1cnc(N)nc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: INECHKULJUQCMM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.42, ALogP 4.03, HBA 6, HBD 3, PSA 110.23, QED 0.44
Compound (SMILES): CCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIKey: MRXUUKFSBUFICA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.43, ALogP 4.71, HBA 6, HBD 3, PSA 96.24, QED 0.35
Compound (SMILES): Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1C(F)(F)F
InChIKey: JXYINBAIXJFWAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 495.39, ALogP 4.74, HBA 6, HBD 3, PSA 110.23, QED 0.35
Compound (SMILES): Nc1ncc(C(F)(F)F)c(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: CGYRHBZHFLMNPA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.39, ALogP 4.74, HBA 6, HBD 3, PSA 110.23, QED 0.35
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(F)c(NC5CC5)n4)ccn23)c1
InChIKey: OCQIYTZIYVCVQQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.45, ALogP 4.86, HBA 6, HBD 3, PSA 96.24, QED 0.34
Compound (SMILES): COc1nccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: IZKIYVVWYQPCIH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 442.4, ALogP 4.15, HBA 6, HBD 2, PSA 93.44, QED 0.48
Compound (SMILES): NCCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIKey: KNMSFAQZTUJUOR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 488.45, ALogP 3.65, HBA 7, HBD 4, PSA 122.26, QED 0.29
Compound (SMILES): COc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncn1
InChIKey: KUZHPFCXWLMAPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 442.4, ALogP 4.15, HBA 6, HBD 2, PSA 93.44, QED 0.48
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cc(=O)[nH]cn4)ccn23)c1
InChIKey: TVXZIHUXXBZQJE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 428.37, ALogP 3.44, HBA 5, HBD 3, PSA 104.18, QED 0.46
Compound (SMILES): NC(=O)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: OCSYSRQCIAFQFM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.4, ALogP 3.24, HBA 6, HBD 3, PSA 127.3, QED 0.43
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(/C=C/c4ccccn4)ccn23)c1
InChIKey: DMLTXHUJLWPBCX-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 437.43, ALogP 5.25, HBA 4, HBD 2, PSA 71.32, QED 0.45
Compound (SMILES): COc1ncc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1C
InChIKey: PIDWMCJLARDASY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 455.44, ALogP 5.06, HBA 5, HBD 2, PSA 80.55, QED 0.44
Compound (SMILES): Cn1ccnc1/C=C/c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: KJKLECMEGZYQPC-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.43, ALogP 4.59, HBA 5, HBD 2, PSA 76.25, QED 0.48
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(O)n4)ccn23)c1
InChIKey: OXJXYCIWSNSOMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.37, ALogP 3.85, HBA 6, HBD 3, PSA 104.44, QED 0.46
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nc(NC5CCC5)ncc4C(F)(F)F)ccn23)c1
InChIKey: YJYJDSRZGYIKIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 549.48, ALogP 6.13, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(NC5CCC5)n4)ccn23)c1
InChIKey: ALJCZZWNWNFFOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 549.48, ALogP 6.13, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)NC1CN(c2ccnc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)n2)C1
InChIKey: CPAJVIYXPUMPLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 582.59, ALogP 4.86, HBA 8, HBD 3, PSA 125.78, QED 0.3
Compound (SMILES): Cc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(N2CCN(CCO)CC2)n1
InChIKey: YIPCBIDKXZCJQU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 554.58, ALogP 3.56, HBA 8, HBD 3, PSA 110.92, QED 0.32
Compound (SMILES): CNc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncn1
InChIKey: OMDIMLNDVJEWLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In Vitro Kinase Inhibition Assay: VEGFR2 (from Upstate), prepared at 2x final concentration, was incubated with test compounds, biotinylated Flt3 substrate (biotin-VASSDNEYFYVDF) (Cell Signalling Technology Inc.) and ATP in the appropriate assay buffer (Table 1). The reaction was allowed to proceed for 1 hour at room temperature on a plate shaker at 700 rpm before being stopped with 35 mM EDTA, pH 8 (VEGFR2). 5x detection mix (50 mM HEPES, pH 7.5, 0.1% BSA, 11.34 nM Eu-anti-pY (PY20), 187.5 nM SA-XL665) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 700 rpm. The plate was then read on a Packard Fusion plate reader or a BMG Pherastar both in TRF mode. Kinase Assay buffers were: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.01% TritonX-100, 0.1 mM Sodium orthovanadate.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.42, ALogP 4.18, HBA 6, HBD 3, PSA 96.24, QED 0.43
Compound (SMILES): NC1CN(c2ccnc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)n2)C1
InChIKey: ZBTFSVXZFNIGFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 482.47, ALogP 3.29, HBA 7, HBD 3, PSA 113.47, QED 0.4
Compound (SMILES): Cc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(N(C)C)n1
InChIKey: BQJNQOYGJUBRMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In Vitro Kinase Inhibition Assay: VEGFR2 (from Upstate), prepared at 2x final concentration, was incubated with test compounds, biotinylated Flt3 substrate (biotin-VASSDNEYFYVDF) (Cell Signalling Technology Inc.) and ATP in the appropriate assay buffer (Table 1). The reaction was allowed to proceed for 1 hour at room temperature on a plate shaker at 700 rpm before being stopped with 35 mM EDTA, pH 8 (VEGFR2). 5x detection mix (50 mM HEPES, pH 7.5, 0.1% BSA, 11.34 nM Eu-anti-pY (PY20), 187.5 nM SA-XL665) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 700 rpm. The plate was then read on a Packard Fusion plate reader or a BMG Pherastar both in TRF mode. Kinase Assay buffers were: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.01% TritonX-100, 0.1 mM Sodium orthovanadate.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.47, ALogP 4.52, HBA 6, HBD 2, PSA 87.45, QED 0.45
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIKey: JBJBRSNZTVEEOP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 480.37, ALogP 5.16, HBA 5, HBD 2, PSA 84.21, QED 0.4
Compound (SMILES): Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N(C)C
InChIKey: IDQWZHSPEJLEQV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.47, ALogP 4.52, HBA 6, HBD 2, PSA 87.45, QED 0.45
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CCC5)n4)ccn23)c1
InChIKey: YWGWTDHLMLBJCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.46, ALogP 4.35, HBA 6, HBD 2, PSA 87.45, QED 0.46
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(O)cn4)ccn23)c1
InChIKey: RDLVXISCSCWDMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In Vitro Kinase Inhibition Assay: VEGFR2 (from Upstate), prepared at 2x final concentration, was incubated with test compounds, biotinylated Flt3 substrate (biotin-VASSDNEYFYVDF) (Cell Signalling Technology Inc.) and ATP in the appropriate assay buffer (Table 1). The reaction was allowed to proceed for 1 hour at room temperature on a plate shaker at 700 rpm before being stopped with 35 mM EDTA, pH 8 (VEGFR2). 5x detection mix (50 mM HEPES, pH 7.5, 0.1% BSA, 11.34 nM Eu-anti-pY (PY20), 187.5 nM SA-XL665) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 700 rpm. The plate was then read on a Packard Fusion plate reader or a BMG Pherastar both in TRF mode. Kinase Assay buffers were: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.01% TritonX-100, 0.1 mM Sodium orthovanadate.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.39, ALogP 4.45, HBA 5, HBD 3, PSA 91.55, QED 0.45
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CC(O)C5)n4)ccn23)c1
InChIKey: OBKSFILFHCAIRX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.45, ALogP 3.32, HBA 7, HBD 3, PSA 107.68, QED 0.4
Compound (SMILES): COc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1
InChIKey: LKHRNKGUBSNVDM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 441.41, ALogP 4.76, HBA 5, HBD 2, PSA 80.55, QED 0.47
Compound (SMILES): CSc1nc(N)cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: LOVFMAWZNVTQTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.48, ALogP 4.45, HBA 7, HBD 3, PSA 110.23, QED 0.29
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(/C=C/CO)ccn23)c1
InChIKey: WXFFXZHVRCQOHZ-NSCUHMNNSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.37, ALogP 3.69, HBA 4, HBD 3, PSA 78.66, QED 0.62
Compound (SMILES): NC(=O)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1
InChIKey: AYPCWHSHCPRJCW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.41, ALogP 3.85, HBA 5, HBD 3, PSA 114.41, QED 0.43
Compound (SMILES): Cc1nc(N)cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: DYYHERDJUMIWAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.42, ALogP 4.03, HBA 6, HBD 3, PSA 110.23, QED 0.44