Compound Detail
CHEMBL3586473
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Basic Information
| ChEMBL ID | CHEMBL3586473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQXPONWWSBAXMI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.9
MW (Da)
5.74
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL2211 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 244000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 94086.85 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells us... | 26101564 |
| Aurora kinase A | IC50 | = | 18.0 | nM | 7.75 | Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells ... | 26101564 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | IC50 | = | 150.0 | nM | 6.82 | Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin) | 26101564 |
| Aurora kinase B | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of hi... | 26101564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26101564 | 10.1021/ml500409n | Rattus norvegicus | 4 |
| 26101564 | 10.1021/ml500409n | Aurora kinase A | 2 |
| 26101564 | 10.1021/ml500409n | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| 26101564 | 10.1021/ml500409n | HCT-116 | 1 |
| 26101564 | 10.1021/ml500409n | Aurora kinase B | 1 |
| 26101564 | 10.1021/ml500409n | ADMET | 1 |
Data from ChEMBL 36 via Core Engine