lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(=O)n(CCO)n4)ccn23)c1
InChIKey: ODMSZDHTOWFRQP-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 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 472.43, ALogP 2.9, HBA 7, HBD 3, PSA 113.55, QED 0.4
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(OC5CCNCC5)nn4)ccn23)c1
InChIKey: PHRHRITUXCQCKS-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 511.51, ALogP 4.27, HBA 7, HBD 3, PSA 105.47, QED 0.36
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(OC5CCCNC5)nn4)ccn23)c1
InChIKey: YWXPUULEEPYBOI-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 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 511.51, ALogP 4.27, HBA 7, HBD 3, PSA 105.47, QED 0.36
Compound (SMILES): CNc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1
InChIKey: GCAGOMTVWIYPLE-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 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.42, ALogP 4.18, HBA 6, HBD 3, PSA 96.24, QED 0.43
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCCC(O)C5)nn4)ccn23)c1
InChIKey: UFAUAMOQXHAVJE-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 = 0.484 nM (pChEMBL 9.3100004196167)
Descriptors: MW 511.51, ALogP 4.1, HBA 7, HBD 3, PSA 107.68, QED 0.37
Compound (SMILES): Cc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nnc1Cl
InChIKey: PMMLVRGAMVZREV-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 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 460.85, ALogP 5.1, HBA 5, HBD 2, PSA 84.21, QED 0.44
Compound (SMILES): Cc1cc(Cl)nnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: GUMLQLGNCKXUPN-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.85, ALogP 5.1, HBA 5, HBD 2, PSA 84.21, QED 0.44
Compound (SMILES): Cc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIKey: YHZPMSJNFKZYKK-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 426.4, ALogP 4.45, HBA 5, HBD 2, PSA 84.21, QED 0.51
Compound (SMILES): COc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1
InChIKey: JYFPNLMUKBASKA-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 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 442.4, ALogP 4.15, HBA 6, HBD 2, PSA 93.44, QED 0.48
Compound (SMILES): COc1cnc(Cl)nc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: HVFXRGCDNHTTFJ-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 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.85, ALogP 4.8, HBA 6, HBD 2, PSA 93.44, QED 0.4
Compound (SMILES): COc1cncnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: DEILROTUWLHUBI-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 = 34.5 nM (pChEMBL 7.460000038146973)
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(-c4nccnn4)ccn23)c1
InChIKey: MTGJTGDLTSQRAW-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 413.36, ALogP 3.54, HBA 6, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): Cc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: JNWWSXCTQXGEBH-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 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.39, ALogP 3.85, HBA 6, HBD 2, PSA 97.1, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIKey: DCPPHIRTTFNMRQ-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.54, ALogP 5.08, HBA 6, HBD 2, PSA 83.79, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIKey: MPFJYMLAUUROEX-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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 537.55, ALogP 4.42, HBA 6, HBD 2, PSA 94.87, QED 0.39
Compound (SMILES): Nc1cc(Cl)cnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: ULEVDGNMHLEDTL-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 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.85, ALogP 4.98, HBA 5, HBD 3, PSA 97.34, QED 0.4
Compound (SMILES): Cc1cc(C)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIKey: RAJGOCXFXWSCOM-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 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.44, ALogP 5.36, HBA 4, HBD 2, PSA 71.32, QED 0.45
Compound (SMILES): Cc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cnc1N(C)C(=O)OC(C)(C)C
InChIKey: POLNUZKLYNIOKF-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 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 554.57, ALogP 6.43, HBA 6, HBD 2, PSA 100.86, QED 0.3
Compound (SMILES): COc1ncccc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: XIRAVAIKBDVKPX-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 441.41, ALogP 4.76, HBA 5, HBD 2, PSA 80.55, QED 0.47
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cncc(-c2cnc3cc(-c4cnn(C5CCNCC5)c4)ccn23)c1
InChIKey: MHKDNJZDYJPDJU-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 484.49, ALogP 3.87, HBA 7, HBD 3, PSA 101.17, QED 0.4
Compound (SMILES): NC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(F)cc4)ccn23)c1
InChIKey: XZJZLDYVCVKCSJ-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 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.37, ALogP 4.3, HBA 3, HBD 2, PSA 72.42, QED 0.58
Compound (SMILES): Cn1cncc1/C=C/c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: RVDYKGWQZZBPJX-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 440.43, ALogP 4.59, HBA 5, HBD 2, PSA 76.25, QED 0.48
Compound (SMILES): Cc1nnc(-c2ccn3c(-c4cccc(NC(=O)NC5CC5)c4)cnc3c2)o1
InChIKey: BRQWTVSJEXYHIA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.4, ALogP 3.64, HBA 6, HBD 2, PSA 97.35, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-c2cnc3cc(-c4nncs4)ccn23)c1)NC1CC1
InChIKey: UFRFVASZHPVXTL-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.45, ALogP 3.8, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-c2cnc3cc(-c4ncccn4)ccn23)c1)NC1CC1
InChIKey: LHDJQFZZVVTOFD-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.42, ALogP 3.74, HBA 5, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): Cc1cc(C)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: ZORZMEHSFXFWNR-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 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.43, ALogP 4.76, HBA 5, HBD 2, PSA 84.21, QED 0.48
Compound (SMILES): CNc1ncc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1C
InChIKey: JMKKBCYATYJNOD-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 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 454.46, ALogP 5.1, HBA 5, HBD 3, PSA 83.35, QED 0.39
Compound (SMILES): CNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIKey: VQPSNAKNXWKIRD-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.41, ALogP 4.32, HBA 6, HBD 3, PSA 96.24, QED 0.39
Compound (SMILES): CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ncc(F)c(N)n4)ccn23)c1
InChIKey: ARKMOYZWDAUFBL-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 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 391.41, ALogP 3.32, HBA 6, HBD 3, PSA 110.23, QED 0.49
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(F)c(NCCO)n4)ccn23)c1
InChIKey: OBLHKCWQLGJJAS-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.43, ALogP 3.69, HBA 7, HBD 4, PSA 116.47, QED 0.29
Compound (SMILES): N#Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
InChIKey: HNECORHYIPPIPP-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 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.4, ALogP 3.6, HBA 7, HBD 3, PSA 134.02, QED 0.43
Compound (SMILES): Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NC5CC5)c4)cnc3c2)ncc1F
InChIKey: ZSXOFYFJBPXCMC-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 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.42, ALogP 3.46, HBA 6, HBD 3, PSA 110.23, QED 0.48
Compound (SMILES): NC(=O)Nc1cccc(-c2cnc3cc(-c4ncc(F)c(N)n4)ccn23)c1
InChIKey: YPDUSLRZSVCPSB-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 = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.36, ALogP 2.67, HBA 6, HBD 3, PSA 124.22, QED 0.52
Compound (SMILES): Nc1nc(-c2ccn3c(-c4cncc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIKey: PFEHKTOHDKTDPH-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 = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 446.37, ALogP 3.26, HBA 7, HBD 3, PSA 123.12, QED 0.41
Compound (SMILES): CN(C)c1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIKey: XHDFAXDNSZQVBD-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.43, ALogP 4.35, HBA 6, HBD 2, PSA 87.45, QED 0.42
Compound (SMILES): Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1Cl
InChIKey: BXQBLTBTNAQTAS-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 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.84, ALogP 4.38, HBA 6, HBD 3, PSA 110.23, QED 0.39