Compound Detail
CHEMBL168453
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Basic Information
| ChEMBL ID | CHEMBL168453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPKGQHBYVFYNTI-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
248.6
MW (Da)
1.63
ALogP
5
HBA
1
HBD
84.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 5.39 | 4.74 | 4100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 4100.0 | nM | 5.39 | Inhibitory activity against human placental aldose reductase in 30 -70% (NH4)2SO... | 3925146 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 38000.0 | nM | 4.42 | Inhibitory activity against human placental aldose reductase in Sepharose 4B col... | 3925146 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 39000.0 | nM | 4.41 | Inhibitory activity against human placental aldose reductase in Sepharose 4B col... | 3925146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3925146 | 10.1021/jm00145a001 | Aldo-keto reductase family 1 member B1 | 5 |
Data from ChEMBL 36 via Core Engine