Compound Detail
CHEMBL444105
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)Cn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
Basic Information
| ChEMBL ID | CHEMBL444105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQJWIHDIHIPJGC-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.49
ALogP
6
HBA
1
HBD
68.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL3337 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5679.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6648.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2821.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4134.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.36 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1289.88 | nM | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| T1/2 | 2.32 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Vd | 0.52 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of VEGFR2 | 18343109 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of mouse VEGFR2 autophosphorylation in NIH3T3 cell | 18343109 |
| Aorta | EC50 | = | 20.0 | nM | 7.7 | Ex vivo antiangiogenic activity in rat aortic ring explant assessed as inhibitio... | 18343109 |
| Angiopoietin-1 receptor | IC50 | = | 20.0 | nM | 7.7 | Inhibition of TIE2 | 18343109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Rattus norvegicus | 11 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Vascular endothelial growth factor receptor 2 | 2 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | No relevant target | 2 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Aorta | 2 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | HUVEC | 2 |
| 18343109 | 10.1016/j.bmcl.2008.02.069 | Angiopoietin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine