Compound Detail
CHEMBL3933000
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COc1cc(OC)cc(N(CCCN2CCC[C@H]2CNS(=O)(=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL3933000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHQPYHJCFNYNTJ-QFIPXVFZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
633.7
MW (Da)
4.48
ALogP
10
HBA
1
HBD
114.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.28 | 7.665 | 5.2 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.31 | 5.31 | 4897.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 | IC50 | = | 2.692 | nM | 8.57 | Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... | - |
| Fibroblast growth factor receptor 4 | IC50 | = | 3.715 | nM | 8.43 | Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... | - |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 5.248 | nM | 8.28 | Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... | - |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 89.13 | nM | 7.05 | Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... | - |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 4897.79 | nM | 5.31 | Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... | - |
Data from ChEMBL 36 via Core Engine