Compound Detail
CHEMBL378024
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CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
Basic Information
| ChEMBL ID | CHEMBL378024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMWFHLHWOOWYAP-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
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 6 meas. best 9.0
EC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL3337 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL2749 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| HMEC CHEMBL614734 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of FGFR1 | 16603352 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of VEGFR1 | 16603352 |
| Fibroblast growth factor receptor 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of FGFR1 (unknown origin) in presence of ATP | 31761386 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of VEGFR2 | 16603352 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of c-ABL | 16678414 |
| Platelet-derived growth factor receptor beta | IC50 | = | 81.0 | nM | 7.09 | Inhibition of PDGFRbeta | 16603352 |
| HMEC | EC50 | = | 350.0 | nM | 6.46 | Inhibition of VEGF-mediated proliferation of HMVEC | 16603352 |
| Bcr/Abl fusion protein | EC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against K562 cells expressing Bcr-Abl | 16678414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Bcr/Abl fusion protein | 1 |
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Tyrosine-protein kinase ABL1 | 1 |
| 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 |
| 31761386 | 10.1016/j.ejmech.2019.111884 | Fibroblast growth factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine