Compound Detail
CHEMBL395347
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Basic Information
| ChEMBL ID | CHEMBL395347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCZUIWYXULSXSW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.2
MW (Da)
3.66
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.52 | 7.52 | 30.0 | 3 |
| Aldo-keto reductase family 1 member A1 CHEMBL2246 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.48 | 4.48 | 33000.0 | 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 | = | 30.0 | nM | 7.52 | Inhibition of aldose reductase | 17870536 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of AR (unknown origin) | 25375908 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant ALR2 expressed in Escherichia coli by Coomassie ... | 32871344 |
| Aldo-keto reductase family 1 member A1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of ALR1 (unknown origin) | 25375908 |
| Unchecked | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human recombinant ALR1 expressed in Escherichia coli by Coomassie ... | 32871344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17870536 | 10.1016/j.bmc.2007.08.019 | Aldo-keto reductase family 1 member B1 | 1 |
| 25375908 | 10.1021/jm500907a | Aldo-keto reductase family 1 member A1 | 1 |
| 25375908 | 10.1021/jm500907a | Aldo-keto reductase family 1 member B1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Aldo-keto reductase family 1 member B1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine