Compound Detail
CHEMBL45651
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COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL45651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWXOLXZYHPKDLX-YHBQERECSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
4.46
ALogP
9
HBA
3
HBD
126.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.58 | 6.58 | 263.0 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.03 | 6.03 | 933.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 209.0 | nM | 6.68 | Inhibition of human lck kinase. | 12039591 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 263.0 | nM | 6.58 | Inhibition of human VEGF-receptor 2 (kdr) kinase. | 12039591 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 263.0 | nM | 6.58 | Inhibition of Vascular endothelial growth factor receptor 2 (KDR) | 15357981 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 310.0 | nM | 6.51 | Inhibition of human src kinase. | 12039591 |
| Angiopoietin-1 receptor | IC50 | = | 933.0 | nM | 6.03 | Inhibition of human tie-2 kinase. | 12039591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Unchecked | 2 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Tyrosine-protein kinase Lck | 1 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Vascular endothelial growth factor receptor 2 | 1 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Angiopoietin-1 receptor | 1 |
| 15357981 | 10.1016/j.bmcl.2004.06.041 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine