Compound Detail
CHEMBL217804
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
CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL217804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCXULQAGBNATOH-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
3.90
ALogP
9
HBA
4
HBD
137.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 8.7 | 7.62 | 2.0 | 2 |
| Aurora kinase B CHEMBL2185 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| SW-620 CHEMBL612262 | Ki | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 2.0 | nM | 8.7 | Inhibition of aurora B kinase | 19320489 |
| Aurora kinase B | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant Aurora B | 17373783 |
| Aurora kinase A | IC50 | = | 220.0 | nM | 6.66 | Inhibition of aurora A kinase | 19320489 |
| Aurora kinase A | Ki | = | 220.0 | nM | 6.66 | Inhibition of human recombinant Aurora A | 17373783 |
| Aurora kinase B | IC50 | = | 290.0 | nM | 6.54 | Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3... | 19320489 |
| SW-620 | Ki | = | 290.0 | nM | 6.54 | inhibition of histone-H3 phosphorylation following 24 hr incubation in SW620 tum... | 17373783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19320489 | 10.1021/jm8012129 | Aurora kinase B | 2 |
| 17373783 | 10.1021/jm061335f | Aurora kinase B | 1 |
| 17373783 | 10.1021/jm061335f | Aurora kinase A | 1 |
| 17373783 | 10.1021/jm061335f | SW-620 | 1 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine