Compound Detail
CHEMBL2172064
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Basic Information
| ChEMBL ID | CHEMBL2172064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KETPPLLAPQURIV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
4.51
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 4.61 | 4.61 | 24400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Esche... | 22877157 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 24400.0 | nM | 4.61 | Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche... | 22877157 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 24400.0 | nM | 4.61 | Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ... | 27847272 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 24547.09 | nM | 4.61 | Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ... | 27847272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22877157 | 10.1021/jm3007867 | Unchecked | 3 |
| 27847272 | 10.1016/j.bmcl.2016.10.073 | Aldo-keto reductase family 1 member C3 | 2 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C3 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C1 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C4 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C2 | 1 |
Data from ChEMBL 36 via Core Engine