Compound Detail
CHEMBL4163031
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Basic Information
| ChEMBL ID | CHEMBL4163031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXRQNWODUQGSSR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
286.2
MW (Da)
1.79
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 4.48 | 4.48 | 32790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 32790.0 | nM | 4.48 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) u... | 28881288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Aldo-keto reductase family 1 member C3 | 2 |
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Aldo-keto reductase family 1 member C2 | 1 |
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine