Compound Detail
CHEMBL2031913
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COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Basic Information
| ChEMBL ID | CHEMBL2031913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDRHWDNTNFXKEE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
5.81
ALogP
8
HBA
1
HBD
96.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | Ki | 6.84 | 6.84 | 144.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 6.03 | 6.03 | 945.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | Ki | = | 1.2 | nM | 8.92 | Inhibition of c-Met by HTRF assay | 22320327 |
| Hepatocyte growth factor receptor | IC50 | = | 39.8 | nM | 7.4 | Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10... | 22320327 |
| Insulin-like growth factor 1 receptor | Ki | = | 144.0 | nM | 6.84 | Inhibition of IGF1R by HTRF assay | 22320327 |
| Vascular endothelial growth factor receptor 2 | Ki | = | 945.0 | nM | 6.03 | Inhibition of VEGFR2 by HTRF assay | 22320327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22320327 | 10.1021/jm201331s | Hepatocyte growth factor receptor | 2 |
| 22320327 | 10.1021/jm201331s | Unchecked | 2 |
| 22320327 | 10.1021/jm201331s | Insulin-like growth factor 1 receptor | 1 |
| 22320327 | 10.1021/jm201331s | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine