Compound Detail
CHEMBL2206129
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Basic Information
| ChEMBL ID | CHEMBL2206129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRGYNNCTJANFCF-GZOLSCHFSA-M |
| Parent Compound | CHEMBL2219973 |
| Active Moiety | CHEMBL2219973 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.3
MW (Da)
4.93
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.31 | 6.31 | 489.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.11 | nM | 9.96 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by E... | 23140986 |
| Cholinesterase | IC50 | = | 489.0 | nM | 6.31 | Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by ... | 23140986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23140986 | 10.1016/j.bmc.2012.08.052 | NON-PROTEIN TARGET | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Radical scavenging activity | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Unchecked | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Cholinesterase | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine