Compound Detail
CHEMBL332760
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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1.O=C(O)C(O)C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL332760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWVIHPJPBZJMLR-QRIJJCFISA-N |
| Parent Compound | CHEMBL129837 |
| Active Moiety | CHEMBL129837 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.79
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 50.0 | nM | 7.3 | Ex vivo inhibition of human plasma Butyrylcholinesterase. | 12166941 |
| Acetylcholinesterase | IC50 | = | 760.0 | nM | 6.12 | Ex vivo inhibition of human erythrocyte Acetylcholinesterase. | 12166941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166941 | 10.1021/jm010491d | Acetylcholinesterase | 1 |
| 12166941 | 10.1021/jm010491d | Cholinesterase | 1 |
| 12166941 | 10.1021/jm010491d | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine