Compound Detail
CHEMBL4648793
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Basic Information
| ChEMBL ID | CHEMBL4648793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKZQOFVKMNLPBF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
3.18
ALogP
4
HBA
3
HBD
86.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Carbonyl reductase [NADPH] 1 CHEMBL5586 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 5.62 | 5.62 | 2400.0 | 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 | = | 27.0 | nM | 7.57 | Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tet... | 32847363 |
| Carbonyl reductase [NADPH] 1 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of CBR1 (unknown origin) | 32847363 |
| Androgen receptor | IC50 | = | 2400.0 | nM | 5.62 | Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell n... | 32847363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Aldo-keto reductase family 1 member C3 | 20 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | CWR22R | 9 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Unchecked | 5 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | ADMET | 4 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Androgen receptor | 2 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | PC-3 | 2 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Aldo-keto reductase family 1 member C4 | 1 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Aldo-keto reductase family 1 member C2 | 1 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Aldo-keto reductase family 1 member C1 | 1 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | Carbonyl reductase [NADPH] 1 | 1 |
| 32847363 | 10.1021/acs.jmedchem.0c00939 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine