Compound Detail
CHEMBL416091
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COc1cc(Cc2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL416091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHHBBSIBRLADLF-YIPNQBBMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
4.48
ALogP
9
HBA
2
HBD
114.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human lck kinase. | 12039591 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human src kinase. | 12039591 |
| Angiopoietin-1 receptor | IC50 | = | 275.0 | nM | 6.56 | Inhibition against human tie-2 kinase. | 12039591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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