Compound Detail
CHEMBL2413863
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Basic Information
| ChEMBL ID | CHEMBL2413863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBSLSZOJAXYBQI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
2.71
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.43 | 7.335 | 37.0 | 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 | = | 37.0 | nM | 7.43 | Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione ... | 23845281 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstene... | 23845281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23845281 | 10.1016/j.bmc.2013.06.025 | Plasma | 2 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Aldo-keto reductase family 1 member C3 | 2 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | No relevant target | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine