Compound Detail
CHEMBL2172076
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Basic Information
| ChEMBL ID | CHEMBL2172076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTXMWXSORYCFRR-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.56
ALogP
3
HBA
0
HBD
57.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.62 | 7.475 | 24.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 6.2 | 6.2 | 634.0 | 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 | = | 24.0 | nM | 7.62 | Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition ... | 22877157 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 ... | 23454516 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche... | 22877157 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) a... | 23454516 |
| Unchecked | IC50 | = | 634.0 | nM | 6.2 | Inhibition of Wnt3A-induced Wnt transcription (unknown origin) expressed in HEK2... | 30075999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C3 | 3 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C3 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C4 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C2 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C1 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C2 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C1 | 1 |
| 23454516 | 10.1016/j.ejmech.2013.01.047 | Aldo-keto reductase family 1 member C4 | 1 |
| 30075999 | 10.1016/j.bmc.2018.07.042 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/CHEMBL5305021 | Aminopeptidase | 1 |
Data from ChEMBL 36 via Core Engine