Compound Detail
CHEMBL403158
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CC(C)Cn1c2ccc(C(=O)c3sccc3Br)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
Basic Information
| ChEMBL ID | CHEMBL403158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIWZSNQTGBQFMJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.5
MW (Da)
6.25
ALogP
6
HBA
1
HBD
68.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 123.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 138.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of TIE2 | 18343109 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of VEGFR2 | 18343109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Vascular endothelial growth factor receptor 2 | 2 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Rattus norvegicus | 2 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Angiopoietin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine