Compound Detail
CHEMBL103579
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL103579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMXCMJLOPOFPBT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
388.9
MW (Da)
4.23
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.18
Ki 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.18 | 5.18 | 6580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | Ki | = | 5500.0 | nM | 5.26 | Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins i... | 32463235 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 6580.0 | nM | 5.18 | Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins i... | 32463235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Aldo-keto reductase family 1 member C3 | 2 |
| 26907156 | 10.1016/j.ejmech.2016.02.018 | Cyclin-dependent kinase 2/cyclin A | 1 |
Data from ChEMBL 36 via Core Engine