Compound Detail
CHEMBL435428
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Cc1cn(-c2nccc(N3C[C@@H](C)N(c4ccnc([C@@H](C)O)n4)[C@@H](C)C3)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL435428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOBDMGUAUKCVNY-OWCLPIDISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
1.92
ALogP
9
HBA
1
HBD
96.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sorbitol dehydrogenase CHEMBL4038 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Sorbitol dehydrogenase CHEMBL2275 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sorbitol dehydrogenase | IC50 | = | 11.0 | nM | 7.96 | Concentration required for 50% in vitro activity against rat SDH (sorbitol dehyd... | 12238919 |
| Sorbitol dehydrogenase | IC50 | = | 13.0 | nM | 7.89 | 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