Compound Detail
CHEMBL135074
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COc1cc(OC)cc(-c2cc3cnc(NC(=O)NC(C)(C)C)cc3nc2NC(=O)NC(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL135074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKKGFYVJHBKKIU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.15
ALogP
6
HBA
4
HBD
126.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 8.0 | 7.885 | 10.0 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Ovarian cancer cell line CHEMBL613895 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| C6 CHEMBL614657 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 10.0 | nM | 8.0 | Inhibition of microcapillary growth in HUVEC cells | 11063616 |
| HUVEC | IC50 | = | 17.0 | nM | 7.77 | Inhibition of in vitro cell Human umbilical vein endothelial (HUVEC) cell prolif... | 11063616 |
| Fibroblast growth factor receptor 1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... | 11063616 |
| Ovarian cancer cell line | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ovarian carcinoma (A90) FGF-R overexpressing cell proliferat... | 11063616 |
| C6 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of PDGF-dependent rat glioma C6 cell proliferation | 11063616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063616 | 10.1021/jm000161d | HUVEC | 2 |
| 11063616 | 10.1021/jm000161d | Fibroblast growth factor receptor 1 | 1 |
| 11063616 | 10.1021/jm000161d | Platelet-derived growth factor receptor beta | 1 |
| 11063616 | 10.1021/jm000161d | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 11063616 | 10.1021/jm000161d | C6 | 1 |
| 11063616 | 10.1021/jm000161d | Ovarian cancer cell line | 1 |
Data from ChEMBL 36 via Core Engine