Compound Detail
CHEMBL539624
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
CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
Basic Information
| ChEMBL ID | CHEMBL539624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPQRGFUTRVNTHA-QFPJJMDASA-N |
| Parent Compound | CHEMBL519475 |
| Active Moiety | CHEMBL519475 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.24
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 5.29 | 5.29 | 5120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 125.0 | nM | 6.9 | Inhibitory concentration against human erythrocyte Acetylcholinesterase | 15715468 |
| Cholinesterase | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory concentration against human plasma Butyrylcholinesterase | 15715468 |
| Acetylcholinesterase | IC50 | = | 5120.0 | nM | 5.29 | Inhibition of Torpedo californica AChE | 16913695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913695 | 10.1021/jm060293s | Acetylcholinesterase | 2 |
| 15715468 | 10.1021/jm049309+ | Acetylcholinesterase | 1 |
| 15715468 | 10.1021/jm049309+ | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine