Compound Detail
CHEMBL4249427
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Basic Information
| ChEMBL ID | CHEMBL4249427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAPDKXUKNQUCIO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
271.2
MW (Da)
3.19
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.24 | 5.24 | 5700.0 | 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 | = | 1410.0 | nM | 5.85 | Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escher... | 29602039 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escher... | 29602039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Unchecked | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Prostaglandin G/H synthase 1 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Cytochrome c oxidase subunit 2 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | CWR22R | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C3 | 1 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C2 | 1 |
Data from ChEMBL 36 via Core Engine