Compound Detail
CHEMBL4742660
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Basic Information
| ChEMBL ID | CHEMBL4742660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXJTVJZGQSYORQ-FSPLSTOPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
-0.48
ALogP
7
HBA
4
HBD
163.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.16 | 4.16 | 69000.0 | 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 | = | 69000.0 | nM | 4.16 | Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as subst... | 27666634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27666634 | 10.1016/j.bmcl.2016.09.033 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine