Compound Detail
CHEMBL4643288
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Basic Information
| ChEMBL ID | CHEMBL4643288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEKRMCFESMRPOF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.19
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.81 | 4.81 | 15614.0 | 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 | = | 15614.0 | nM | 4.81 | Inhibition of AKR1B1 in rat lenses | 32192796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32192796 | 10.1016/j.bmcl.2020.127101 | No relevant target | 3 |
| 32192796 | 10.1016/j.bmcl.2020.127101 | Aldo-keto reductase family 1 member B1 | 1 |
| 32192796 | 10.1016/j.bmcl.2020.127101 | Aldo-keto reductase family 1 member A1 | 1 |
Data from ChEMBL 36 via Core Engine