Compound Detail
CHEMBL45693
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CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL45693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDJRBTANSYPPCR-RQNOJGIXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.04
ALogP
8
HBA
1
HBD
93.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.37 | 6.37 | 427.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 5.24 | 5.24 | 5730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human lck kinase. | 12039591 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 427.0 | nM | 6.37 | Inhibition of human src kinase. | 12039591 |
| Angiopoietin-1 receptor | IC50 | = | 5730.0 | nM | 5.24 | 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 |
Data from ChEMBL 36 via Core Engine