Compound Detail
CHEMBL382054
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COc1cc2c(Nc3ncc(CNS(=O)(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Basic Information
| ChEMBL ID | CHEMBL382054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJPUQUNOMKGXTC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.7
MW (Da)
3.93
ALogP
11
HBA
3
HBD
138.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 12.0 | nM | 7.92 | Inhibition of Aurora A kinase activity | 16451062 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Aurora B-INCENP complex activity | 16451062 |
| SW-620 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of phosphorylation of histone H3 in human SW620 cells | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine