Compound Detail
CHEMBL214842
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(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(O)CC1
Basic Information
| ChEMBL ID | CHEMBL214842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCTOHQBQSMBFHY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
3.79
ALogP
9
HBA
4
HBD
137.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | Ki | = | 78.0 | nM | 7.11 | inhibition of histone-H3 phosphorylation following 24 hr incubation in SW620 tum... | 17373783 |
| Aurora kinase A | Ki | = | 220.0 | nM | 6.66 | Inhibition of human recombinant Aurora A | 17373783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17373783 | 10.1021/jm061335f | Aurora kinase B | 1 |
| 17373783 | 10.1021/jm061335f | Aurora kinase A | 1 |
| 17373783 | 10.1021/jm061335f | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine