Compound Detail
CHEMBL4084614
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COc1cc(OC)c(Cl)c(N2Cc3cnc(N(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4084614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVJJERYMYFMJGK-BQYQJAHWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
3.92
ALogP
8
HBA
0
HBD
94.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 6.38 | 6.38 | 414.0 | 1 |
| SW780 CHEMBL1075595 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| NCI-H520 CHEMBL614099 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ... | 28521156 |
| Unchecked | IC50 | = | 224.0 | nM | 6.65 | Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day... | 28521156 |
| Fibroblast growth factor receptor 2 | IC50 | = | 414.0 | nM | 6.38 | Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue... | 28521156 |
| SW780 | IC50 | = | 570.0 | nM | 6.24 | Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day... | 28521156 |
| NCI-H520 | IC50 | = | 2420.0 | nM | 5.62 | Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ... | 28521156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28521156 | 10.1016/j.ejmech.2017.04.049 | Unchecked | 1 |
| 28521156 | 10.1016/j.ejmech.2017.04.049 | SW780 | 1 |
| 28521156 | 10.1016/j.ejmech.2017.04.049 | NCI-H520 | 1 |
| 28521156 | 10.1016/j.ejmech.2017.04.049 | Fibroblast growth factor receptor 4 | 1 |
| 28521156 | 10.1016/j.ejmech.2017.04.049 | Fibroblast growth factor receptor 3 | 1 |
| 28521156 | 10.1016/j.ejmech.2017.04.049 | Fibroblast growth factor receptor 2 | 1 |
| 28521156 | 10.1016/j.ejmech.2017.04.049 | Fibroblast growth factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine