Compound Detail
CHEMBL4758386
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Basic Information
| ChEMBL ID | CHEMBL4758386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEBLYSMOATYNAJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
353.3
MW (Da)
4.10
ALogP
6
HBA
2
HBD
135.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 5.27 | 5.27 | 5340.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 4.81 | 4.81 | 15400.0 | 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 | = | 53.0 | nM | 7.28 | Inhibition of human AKR1C3 using S-tetralol as substrate in presence of NADP by ... | 32463235 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 5340.0 | nM | 5.27 | Inhibition of human AKR1C4 using S-tetralol as substrate in presence of NADP by ... | 32463235 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of human AKR1C2 using S-tetralol as substrate in presence of NADP by ... | 32463235 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 15400.0 | nM | 4.81 | Inhibition of human AKR1C1 using S-tetralol as substrate in presence of NADP by ... | 32463235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Aldo-keto reductase family 1 member C4 | 1 |
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Aldo-keto reductase family 1 member C2 | 1 |
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Aldo-keto reductase family 1 member C3 | 1 |
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Aldo-keto reductase family 1 member C1 | 1 |
Data from ChEMBL 36 via Core Engine