Compound Detail
CHEMBL2332539
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Basic Information
| ChEMBL ID | CHEMBL2332539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANDKTBBSVHIHPD-IWGRKNQJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.77
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.06 | 5.06 | 8720.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 4.54 | 4.54 | 28920.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8720.0 | nM | 5.06 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by ... | 23454132 |
| Acetylcholinesterase | IC50 | = | 8720.0 | nM | 5.06 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 23570788 |
| Cholinesterase | IC50 | = | 28920.0 | nM | 4.54 | Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate b... | 23454132 |
| Cholinesterase | IC50 | = | 28920.0 | nM | 4.54 | Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... | 23570788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454132 | 10.1016/j.bmc.2013.01.066 | Unchecked | 2 |
| 23454132 | 10.1016/j.bmc.2013.01.066 | Cholinesterase | 1 |
| 23454132 | 10.1016/j.bmc.2013.01.066 | Acetylcholinesterase | 1 |
| 23570788 | 10.1016/j.bmcl.2013.03.027 | Cholinesterase | 1 |
| 23570788 | 10.1016/j.bmcl.2013.03.027 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine