Compound Detail
CHEMBL2172255
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2172255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYVQEMNZLUBXEK-WQLSENKSSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
1.26
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.74
IC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | Ki | 4.74 | 4.74 | 18200.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | Ki | 4.25 | 4.25 | 56000.0 | 1 |
| Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514 | IC50 | 4.24 | 4.24 | 57500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | Ki | = | 18200.0 | nM | 4.74 | Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
| Aldo-keto reductase family 1 member C1 | Ki | = | 56000.0 | nM | 4.25 | Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
| Microtubule-associated proteins 1A/1B light chain 3B | IC50 | = | 57500.0 | nM | 4.24 | Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic ex... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C2 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C1 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine