Compound Detail
CHEMBL5422070
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Basic Information
| ChEMBL ID | CHEMBL5422070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUOLCIAVHVAETC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
4.06
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.85 | 7.85 | 14.3 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.48 | 5.48 | 3280.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 5.25 | 5.25 | 5560.0 | 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 | = | 14.27 | nM | 7.85 | Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3... | 37409679 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 3280.0 | nM | 5.48 | Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3... | 37409679 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 3950.0 | nM | 5.4 | Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3... | 37409679 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 4360.0 | nM | 5.36 | Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3... | 37409679 |
| Aldo-keto reductase family 1 member B10 | IC50 | = | 5560.0 | nM | 5.25 | Inhibition of AKR1B10 (unknown origin) transfected in Escherichia coli BL21 (DE3... | 37409679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Unchecked | 4 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Aldo-keto reductase family 1 member C3 | 2 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | MCF7 | 2 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Aldo-keto reductase family 1 member C2 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Aldo-keto reductase family 1 member C1 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Aldo-keto reductase family 1 member C4 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Aldo-keto reductase family 1 member B1 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Aldo-keto reductase family 1 member B10 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Prostaglandin G/H synthase 1 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | Prostaglandin G/H synthase 2 | 1 |
| 37409679 | 10.1021/acs.jmedchem.3c00213 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine