Compound Detail
CHEMBL4446810
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Basic Information
| ChEMBL ID | CHEMBL4446810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZDKUMBJSGZWRL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
228.3
MW (Da)
3.59
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.72 | 5.72 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as... | 27486833 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 120.0 | nM | 6.92 | S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a... | - |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as... | 27486833 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 1900.0 | nM | 5.72 | S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27486833 | 10.1021/acs.jmedchem.6b00160 | Aldo-keto reductase family 1 member C3 | 1 |
| 27486833 | 10.1021/acs.jmedchem.6b00160 | Aldo-keto reductase family 1 member C2 | 1 |
| 27486833 | 10.1021/acs.jmedchem.6b00160 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine