Compound Detail
CHEMBL215322
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Basic Information
| ChEMBL ID | CHEMBL215322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNWZWPQCJCOBHA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
3.64
ALogP
8
HBA
4
HBD
128.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.12
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | Ki | = | 7.0 | nM | 8.15 | inhibition of histone-H3 phosphorylation following 24 hr incubation in SW620 tum... | 17373783 |
| Aurora kinase B | IC50 | = | 7.5 | nM | 8.12 | Inhibition of aurora B kinase | 19320489 |
| Aurora kinase A | Ki | = | 160.0 | nM | 6.8 | Inhibition of human recombinant Aurora A | 17373783 |
| Aurora kinase A | IC50 | = | 800.0 | nM | 6.1 | Inhibition of aurora A kinase | 19320489 |
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 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase A | 1 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase B | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine