Compound Detail
CHEMBL2333520
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Basic Information
| ChEMBL ID | CHEMBL2333520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCSTYGPHSVKBQP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
2.38
ALogP
3
HBA
0
HBD
57.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.96 | 7.34 | 11.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 ... | 23454516 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) a... | 23454516 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measur... | 30836001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C3 | 3 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C1 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Prostaglandin G/H synthase 2 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Prostaglandin G/H synthase 1 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C4 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C2 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine