Compound Detail
CHEMBL4216666
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Basic Information
| ChEMBL ID | CHEMBL4216666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEGVBHAVNJPGMI-VULFUBBASA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
5.11
ALogP
6
HBA
3
HBD
90.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 5.24
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Kd | 5.24 | 4.9575 | 5700.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant AChE by spectrophotometry based Ellman's assay | 30125110 |
| Acetylcholinesterase | Kd | = | 5700.0 | nM | 5.24 | Reactivation of ethyl paraoxon-inhibited human recombinant AChE assessed as diss... | 30125110 |
| Acetylcholinesterase | Kd | = | 10400.0 | nM | 4.98 | Reactivation of tabun-inhibited human recombinant AChE assessed as dissociation ... | 30125110 |
| Acetylcholinesterase | Kd | = | 11500.0 | nM | 4.94 | Reactivation of NIMP-inhibited human recombinant AChE assessed as dissociation c... | 30125110 |
| Acetylcholinesterase | Kd | = | 21300.0 | nM | 4.67 | Reactivation of VX-inhibited human recombinant AChE assessed as dissociation con... | 30125110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30125110 | 10.1021/acs.jmedchem.8b00592 | Acetylcholinesterase | 20 |
Data from ChEMBL 36 via Core Engine