Compound Detail
CHEMBL2171309
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Basic Information
| ChEMBL ID | CHEMBL2171309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKKODFFFJFQMSI-BMRADRMJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
5.63
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.93 | 7.93 | 11.6 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11.64 | nM | 7.93 | Inhibition of AChE (unknown origin) | 24131448 |
| Acetylcholinesterase | IC50 | = | 12.7 | nM | 7.9 | Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ... | 22512543 |
| Cholinesterase | IC50 | = | 26.3 | nM | 7.58 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24131448 | 10.1021/jm400970m | Acetylcholinesterase | 2 |
| 22512543 | 10.1021/jm300106z | Acetylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | No relevant target | 1 |
| 22512543 | 10.1021/jm300106z | Radical scavenging activity | 1 |
| 22512543 | 10.1021/jm300106z | Unchecked | 1 |
| 22512543 | 10.1021/jm300106z | Cholinesterase | 1 |
| 24131448 | 10.1021/jm400970m | Amyloid-beta precursor protein | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine