Compound Detail
CHEMBL62685
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Basic Information
| ChEMBL ID | CHEMBL62685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJPABNWHOUDAIW-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.2
MW (Da)
2.06
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.71
EC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 9.52 | 8.76 | 0.3 | 2 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.71 | 7.71 | 19.4 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 7.64 | 7.64 | 23.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 0.3 | nM | 9.52 | Tested for in vivo inhibition of galactitol accumulation in the sciatic nerve of... | 8027987 |
| Rattus norvegicus | EC50 | = | 10.0 | nM | 8.0 | Tested for in vivo inhibition of galactitol accumulation in the lens of galactos... | 8027987 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 19.4 | nM | 7.71 | Compound was evaluated In vitro for inhibition of aldose reductase activity by 5... | 8027986 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 23.0 | nM | 7.64 | Compound was tested in vitro for inhibition of aldose reductase activity in part... | 8027987 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 23.0 | nM | 7.64 | In vitro inhibition of aldose reductase activity in a partially purified bovine ... | 8027986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027986 | 10.1021/jm00039a017 | Rattus norvegicus | 8 |
| 8027987 | 10.1021/jm00039a018 | Rattus norvegicus | 2 |
| 8027986 | 10.1021/jm00039a017 | Aldo-keto reductase family 1 member B1 | 2 |
| 8027987 | 10.1021/jm00039a018 | Aldo-keto reductase family 1 member B1 | 1 |
| 8027986 | 10.1021/jm00039a017 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine