Compound Detail
CHEMBL203039
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COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4C(N)=O)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Basic Information
| ChEMBL ID | CHEMBL203039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCRZKNCQZBPXIT-SFHVURJKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
3.34
ALogP
11
HBA
4
HBD
164.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.55 | 6.55 | 282.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.34 | 6.34 | 452.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 282.0 | nM | 6.55 | Inhibition of Aurora B-INCENP complex activity | 16451062 |
| Aurora kinase A | IC50 | = | 452.0 | nM | 6.34 | Inhibition of Aurora A kinase activity | 16451062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451062 | 10.1021/jm050786h | Aurora kinase A | 1 |
| 16451062 | 10.1021/jm050786h | Unchecked | 1 |
| 16451062 | 10.1021/jm050786h | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine