Compound Detail
CHEMBL4640749
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Basic Information
| ChEMBL ID | CHEMBL4640749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRAANCRTQOBJIA-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
-0.80
ALogP
8
HBA
2
HBD
120.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.18 | 4.1667 | 65600.0 | 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 | = | 65600.0 | nM | 4.18 | Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... | 31744675 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 65600.0 | nM | 4.18 | Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... | 31744675 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 71900.0 | nM | 4.14 | Aggregation-based inhibition of human recombinant AKR1B1 assessed as D,L-glycera... | 31744675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31744675 | 10.1016/j.bmcl.2019.126815 | Aldo-keto reductase family 1 member B1 | 6 |
Data from ChEMBL 36 via Core Engine