Compound Detail
CHEMBL431407
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COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccco1
Basic Information
| ChEMBL ID | CHEMBL431407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STDSMFMGPYMGRQ-MEMLXQNLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.02
ALogP
10
HBA
2
HBD
110.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 10.0 | nM | 8.0 | Inhibition of anti-CD3 mAb induced inter leukein-2 production in human whole blo... | 15109663 |
| Tyrosine-protein kinase Lck | IC50 | = | 64.0 | nM | 7.19 | Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lc... | 15109663 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 97.0 | nM | 7.01 | Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylate... | 15109663 |
| Angiopoietin-1 receptor | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinyla... | 15109663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Tyrosine-protein kinase Lck | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Vascular endothelial growth factor receptor 2 | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Angiopoietin-1 receptor | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Homo sapiens | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Interleukin-2 | 1 |
Data from ChEMBL 36 via Core Engine