Compound Detail
CHEMBL3103332
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Basic Information
| ChEMBL ID | CHEMBL3103332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRUDJHJTZXXMQB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.8
MW (Da)
1.41
ALogP
4
HBA
1
HBD
56.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.89 | 7.345 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed a... | 24411201 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluo... | 24411201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24411201 | 10.1016/j.bmc.2013.12.050 | Aldo-keto reductase family 1 member C3 | 3 |
| 24411201 | 10.1016/j.bmc.2013.12.050 | Aldo-keto reductase family 1 member C4 | 1 |
| 24411201 | 10.1016/j.bmc.2013.12.050 | Aldo-keto reductase family 1 member C2 | 1 |
| 24411201 | 10.1016/j.bmc.2013.12.050 | Aldo-keto reductase family 1 member C1 | 1 |
Data from ChEMBL 36 via Core Engine