Compound Detail
CHEMBL203945
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Basic Information
| ChEMBL ID | CHEMBL203945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VORYRVZJHGILPD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
5.33
ALogP
9
HBA
2
HBD
114.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
| MCF7 CHEMBL387 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against Aurora A | 16337122 |
| Aurora kinase A | IC50 | = | 0.8 | nM | 9.1 | Inhibition of Aurora A | 16884290 |
| MCF7 | IC50 | = | 24.0 | nM | 7.62 | Antiproliferative activity against MCF7 cell line | 16337122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16337122 | 10.1016/j.bmcl.2005.11.053 | No relevant target | 1 |
| 16337122 | 10.1016/j.bmcl.2005.11.053 | Aurora kinase A | 1 |
| 16337122 | 10.1016/j.bmcl.2005.11.053 | MCF7 | 1 |
| 16884290 | 10.1021/jm060522a | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine