Compound Detail
CHEMBL268345
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(Nc3cc(CC(=O)Nc4cccc([N+](=O)[O-])c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
Basic Information
| ChEMBL ID | CHEMBL268345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJXJTLKNCJRPQT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
3.67
ALogP
11
HBA
4
HBD
180.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 7.41 | 6.73 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Ki | = | 39.0 | nM | 7.41 | Inhibition of human recombinant Aurora A | 17373783 |
| Aurora kinase A | Ki | = | 890.0 | nM | 6.05 | Inhibition of human recombinant Aurora A | 17373783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17373783 | 10.1021/jm061335f | Aurora kinase A | 2 |
| 17373783 | 10.1021/jm061335f | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine