Compound Detail
CHEMBL331146
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Basic Information
| ChEMBL ID | CHEMBL331146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUQWWRUNBHYQLK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
293.1
MW (Da)
3.52
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.85
Kd 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | Ki | 5.71 | 5.71 | 1970.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 | Ki | = | 140.0 | nM | 6.85 | Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109 | 19397269 |
| Aldo-keto reductase family 1 member C2 | Ki | = | 1970.0 | nM | 5.71 | Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli... | 19397269 |
| Aldo-keto reductase family 1 member C3 | Ki | = | 21000.0 | nM | 4.68 | Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli... | 19397269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C1 | 2 |
| 19397269 | 10.1021/jm9001633 | Unchecked | 2 |
| 10978192 | 10.1021/jm000164q | Human papillomavirus | 1 |
| 10978192 | 10.1021/jm000164q | Vascular endothelial growth factor A, long form | 1 |
| 10978192 | 10.1021/jm000164q | Unchecked | 1 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C2 | 1 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C3 | 1 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C4 | 1 |
| 19397269 | 10.1021/jm9001633 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine