Compound Detail
CHEMBL377346
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c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL377346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQYYPSFZMCKSEL-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.14
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
EC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL3337 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL2749 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| HMEC CHEMBL614734 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | EC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of VEGFR1 | 16603352 |
| Fibroblast growth factor receptor 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of FGFR1 | 16603352 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of VEGFR2 | 16603352 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of c-ABL | 16678414 |
| Platelet-derived growth factor receptor beta | IC50 | = | 83.0 | nM | 7.08 | Inhibition of PDGFRbeta | 16603352 |
| HMEC | EC50 | = | 190.0 | nM | 6.72 | Inhibition of VEGF-mediated proliferation of HMVEC | 16603352 |
| Bcr/Abl fusion protein | EC50 | = | 970.0 | nM | 6.01 | 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 |
Data from ChEMBL 36 via Core Engine