Compound Detail
CHEMBL401896
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CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
Basic Information
| ChEMBL ID | CHEMBL401896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGMACHJORMNYMR-FJEPWZHXSA-N |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
4.88
ALogP
6
HBA
1
HBD
73.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2302.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3606.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1398.28 | nM | Rattus norvegicus |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| Vd | 1.3 | 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 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant VEGFR2 by HTRF assay | 18308565 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM... | 18308565 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 14.0 | nM | 7.85 | Inhibition of c-src | 18308565 |
| Angiopoietin-1 receptor | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant TIE2 by HTRF assay | 18308565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Rattus norvegicus | 8 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Vascular endothelial growth factor receptor 2 | 2 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Angiopoietin-1 receptor | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Platelet-derived growth factor receptor beta | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Epidermal growth factor receptor | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Tyrosine-protein kinase Lyn | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Tyrosine-protein kinase Lck | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Tyrosine-protein kinase Fyn | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Tyrosine-protein kinase Yes | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Tyrosine-protein kinase Blk | 1 |
| 18308565 | 10.1016/j.bmcl.2008.02.001 | Insulin receptor | 1 |
Data from ChEMBL 36 via Core Engine