Compound Detail
CHEMBL1808338
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
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
Basic Information
| ChEMBL ID | CHEMBL1808338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWRLLBAFCKACAL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
4.20
ALogP
8
HBA
3
HBD
137.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U2OS CHEMBL615023 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.12 | 6.12 | 768.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 5.52 | 5.52 | 3034.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 5.25 | 5.25 | 5568.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2OS | IC50 | = | 4.0 | nM | 8.4 | Inhibition of mitosis in human U2OS cells assessed as histone H3 phosphorylation... | 21723120 |
| Dual specificity protein kinase TTK | IC50 | = | 36.0 | nM | 7.44 | Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-... | 21723120 |
| A2780 | IC50 | = | 135.0 | nM | 6.87 | Antiproliferative activity in human A2780 cells after 72 hrs by CellTiter-Glo as... | 21723120 |
| Aurora kinase A | IC50 | = | 768.0 | nM | 6.12 | Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by ... | 21723120 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 3034.0 | nM | 5.52 | Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by g... | 21723120 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 5568.0 | nM | 5.25 | Inhibition of CDK2/Cyclin A assessed as [33P]-gamma-ATP incorporation into subst... | 21723120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21723120 | 10.1016/j.bmcl.2011.05.122 | No relevant target | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Dual specificity protein kinase TTK | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Aurora kinase A | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Serine/threonine-protein kinase PLK1 | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | A2780 | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine