Compound Detail
CHEMBL379740
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CC(C)(C)NC(=O)Nc1cccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c12
Basic Information
| ChEMBL ID | CHEMBL379740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQIXEOXMOHDTLC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
5.48
ALogP
5
HBA
4
HBD
105.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL3337 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HMEC CHEMBL614734 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL2749 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of FGFR1 | 16603352 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of VEGFR1 | 16603352 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of VEGFR2 | 16603352 |
| HMEC | EC50 | = | 240.0 | nM | 6.62 | Inhibition of VEGF-mediated proliferation of HMVEC | 16603352 |
| Platelet-derived growth factor receptor beta | IC50 | = | 440.0 | nM | 6.36 | Inhibition of PDGFRbeta | 16603352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16603352 | 10.1016/j.bmcl.2006.03.069 | HMEC | 1 |
| 16603352 | 10.1016/j.bmcl.2006.03.069 | Fibroblast growth factor receptor 1 | 1 |
| 16603352 | 10.1016/j.bmcl.2006.03.069 | Platelet-derived growth factor receptor beta | 1 |
| 16603352 | 10.1016/j.bmcl.2006.03.069 | Vascular endothelial growth factor receptor 1 | 1 |
| 16603352 | 10.1016/j.bmcl.2006.03.069 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine