Compound Detail
CHEMBL142385
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Basic Information
| ChEMBL ID | CHEMBL142385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZVJEOFUHCSOJF-JYRVWZFOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
2.96
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas.
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 269.0 | nM | 6.57 | Evaluated in vitro for the inhibition of Aldose reductase. | 9822541 |
| Unchecked | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of Escherichia coli recombinant his-tagged DHDPS using (S)-aspartate-... | 34826680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822541 | 10.1021/jm9801399 | Aldo-keto reductase family 1 member B1 | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | Unchecked | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HepG2 | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine