Compound Detail
CHEMBL4439327
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Basic Information
| ChEMBL ID | CHEMBL4439327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMNAKAUBHYLUQT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
291.2
MW (Da)
3.73
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.46 | 6.785 | 35.0 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 5.68 | 4.89 | 2100.0 | 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 | = | 35.0 | nM | 7.46 | Inhibition of human AKR1C3 using S-tetralol as substrate in presence of NADP by ... | 32463235 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measur... | 30836001 |
| Androgen receptor | IC50 | = | 2100.0 | nM | 5.68 | Antagonist activity at androgen receptor (unknown origin) expressed in human HeL... | 32463235 |
| Androgen receptor | IC50 | = | 80000.0 | nM | 4.1 | Displacement of [3H]-R1881 from androgen receptor (unknown origin) expressed in ... | 32463235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Androgen receptor | 2 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
| 32463235 | 10.1021/acs.jmedchem.9b02138 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine