Compound Detail
CHEMBL4079076
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Basic Information
| ChEMBL ID | CHEMBL4079076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBBPAXJVDBZDOL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116007 |
| Active Moiety | CHEMBL4116007 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
-0.20
ALogP
4
HBA
2
HBD
92.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Kd | 4.94 | 4.5233 | 11500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Kd | = | 11500.0 | nM | 4.94 | Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodi... | 29091431 |
| Acetylcholinesterase | Kd | = | 47200.0 | nM | 4.33 | Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiochol... | 29091431 |
| Acetylcholinesterase | Kd | = | 50100.0 | nM | 4.3 | Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine i... | 29091431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29091431 | 10.1021/acs.jmedchem.7b01083 | Acetylcholinesterase | 12 |
Data from ChEMBL 36 via Core Engine