Compound Detail
CHEMBL287890
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C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
Basic Information
| ChEMBL ID | CHEMBL287890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATNZXIACLONSSN-RFQIPJPRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
1.48
ALogP
8
HBA
2
HBD
98.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sorbitol dehydrogenase CHEMBL2275 | IC50 | 8.0 | 7.74 | 10.0 | 2 |
| Sorbitol dehydrogenase CHEMBL4038 | IC50 | 7.96 | 7.75 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sorbitol dehydrogenase | IC50 | = | 10.0 | nM | 8.0 | Concentration required for 50% in vitro activity against human SDH (sorbitol deh... | 12238919 |
| Sorbitol dehydrogenase | IC50 | = | 11.0 | nM | 7.96 | Concentration required for 50% in vitro activity against rat SDH (sorbitol dehyd... | 12238919 |
| Sorbitol dehydrogenase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant rat sorbitol dehydrogenase | 12031323 |
| Sorbitol dehydrogenase | IC50 | = | 33.0 | nM | 7.48 | In vitro inhibition against human recombinant sorbitol dehydrogenase | 12031323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238919 | 10.1021/jm020288y | Sorbitol dehydrogenase | 3 |
| 12238919 | 10.1021/jm020288y | No relevant target | 2 |
| 12031323 | 10.1016/s0960-894x(02)00208-1 | Sorbitol dehydrogenase | 2 |
| 12031323 | 10.1016/s0960-894x(02)00208-1 | Rattus norvegicus | 2 |
| 12238919 | 10.1021/jm020288y | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine