Compound Detail
CHEMBL2440412
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Basic Information
| ChEMBL ID | CHEMBL2440412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQWSOKVRUVPYSN-LNVKXUELSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
3.91
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B10 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Esch... | 24071447 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Esche... | 24071447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24071447 | 10.1016/j.bmc.2013.08.059 | Aldo-keto reductase family 1 member B1 | 1 |
| 24071447 | 10.1016/j.bmc.2013.08.059 | Aldo-keto reductase family 1 member B10 | 1 |
| 24071447 | 10.1016/j.bmc.2013.08.059 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine