Compound Detail
CHEMBL41816
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Basic Information
| ChEMBL ID | CHEMBL41816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBRAIVNJLBZIIY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
338.8
MW (Da)
3.87
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Aurora kinase A CHEMBL2211 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 2.8 | nM | 8.55 | Binding affinity measured by [3H]diazepam binding assay in rat | 6138436 |
| Aurora kinase A | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells us... | 26101564 |
| Aurora kinase A | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells ... | 26101564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6138436 | 10.1021/jm00365a008 | Mus musculus | 3 |
| 26101564 | 10.1021/ml500409n | Aurora kinase A | 2 |
| 6138436 | 10.1021/jm00365a008 | GABA-A receptor; anion channel | 1 |
| 26101564 | 10.1021/ml500409n | HCT-116 | 1 |
| 26101564 | 10.1021/ml500409n | Aurora kinase B | 1 |
| 26101564 | 10.1021/ml500409n | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine