Compound Detail
CHEMBL557400
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@+](C)([O-])[C@@H]2N3C)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL557400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IETHGPWOHFZAIP-OUOGWCTJSA-N |
| Parent Compound | CHEMBL1196559 |
| Active Moiety | CHEMBL1196559 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.80
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 5200.0 | nM | 5.28 | Ex vivo inhibition of human plasma Butyrylcholinesterase. | 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