Compound Detail
CHEMBL4068829
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COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2/C=N\O)cc1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4068829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNLAEALKIXGECE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116034 |
| Active Moiety | CHEMBL4116034 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.24
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.16
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Kd | 4.32 | 4.1533 | 48000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Kd | = | 48000.0 | nM | 4.32 | Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine i... | 29091431 |
| Acetylcholinesterase | Kd | = | 82000.0 | nM | 4.09 | Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine i... | 29091431 |
| Acetylcholinesterase | Kd | = | 89000.0 | nM | 4.05 | Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiochol... | 29091431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29091431 | 10.1021/acs.jmedchem.7b01083 | Acetylcholinesterase | 13 |
| 29091431 | 10.1021/acs.jmedchem.7b01083 | Rattus norvegicus | 11 |
Data from ChEMBL 36 via Core Engine