Compound Detail
CHEMBL210113
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CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1
Basic Information
| ChEMBL ID | CHEMBL210113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJOMLCNZKKWNEJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
4.78
ALogP
5
HBA
3
HBD
76.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.74 | 6.74 | 184.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 5.42 | 5.42 | 3785.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit | IC50 | = | 101.0 | nM | 7.0 | Inhibition of cKit at 1 mM ATP by HTRF assay | 16759855 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 184.0 | nM | 6.74 | Inhibition of KDR at 1 mM ATP by HTRF assay | 16759855 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 3785.0 | nM | 5.42 | Inhibition of FLT1 at 1 mM ATP by HTRF assay | 16759855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759855 | 10.1016/j.bmcl.2006.05.066 | Mast/stem cell growth factor receptor Kit | 1 |
| 16759855 | 10.1016/j.bmcl.2006.05.066 | Vascular endothelial growth factor receptor 1 | 1 |
| 16759855 | 10.1016/j.bmcl.2006.05.066 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine