Compound Detail
CHEMBL139187
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Cc1nc(-c2ccccc2)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
Basic Information
| ChEMBL ID | CHEMBL139187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCJDSVTUXXPLEB-OWCLPIDISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.79
ALogP
8
HBA
1
HBD
91.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sorbitol dehydrogenase CHEMBL4038 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Sorbitol dehydrogenase CHEMBL2275 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sorbitol dehydrogenase | IC50 | = | 39.0 | nM | 7.41 | Concentration required for 50% in vitro activity against rat SDH (sorbitol dehyd... | 12238919 |
| Sorbitol dehydrogenase | IC50 | = | 43.0 | nM | 7.37 | Concentration required for 50% for in vitro activity against human SDH (sorbitol... | 12238919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238919 | 10.1021/jm020288y | Sorbitol dehydrogenase | 2 |
| 12238919 | 10.1021/jm020288y | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine