Compound Detail
CHEMBL5203670
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Basic Information
| ChEMBL ID | CHEMBL5203670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVRKQDZPZOUPNW-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
2.97
ALogP
5
HBA
2
HBD
91.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.26 | 5.26 | 5510.0 | 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 | = | 190.0 | nM | 6.72 | Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3... | 35978698 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3... | 35978698 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3... | 35978698 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3... | 35978698 |
| Unchecked | IC50 | = | 5510.0 | nM | 5.26 | Antiproliferative activity against human A549/DDP cells assessed as inhibition o... | 35978698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35978698 | 10.1021/acsmedchemlett.2c00175 | Unchecked | 22 |
| 35978698 | 10.1021/acsmedchemlett.2c00175 | Aldo-keto reductase family 1 member C1 | 1 |
| 35978698 | 10.1021/acsmedchemlett.2c00175 | Aldo-keto reductase family 1 member C2 | 1 |
| 35978698 | 10.1021/acsmedchemlett.2c00175 | Aldo-keto reductase family 1 member C3 | 1 |
| 35978698 | 10.1021/acsmedchemlett.2c00175 | Aldo-keto reductase family 1 member C4 | 1 |
Data from ChEMBL 36 via Core Engine