Compound Detail
CHEMBL2064404
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Basic Information
| ChEMBL ID | CHEMBL2064404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCZGACDAHZKCBW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.55
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
Ki 2 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.78 | 7.45 | 16.8 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.29 | 7.29 | 51.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.11 | 7.11 | 77.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 16.8 | nM | 7.78 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 22818849 |
| Acetylcholinesterase | IC50 | = | 51.7 | nM | 7.29 | Inhibition of human recombinant AChE using acetylthiocholine substrate preincuba... | 22818849 |
| Acetylcholinesterase | Ki | = | 76.1 | nM | 7.12 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 22818849 |
| Cholinesterase | IC50 | = | 77.8 | nM | 7.11 | Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated ... | 22818849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22818849 | 10.1016/j.ejmech.2012.06.051 | Acetylcholinesterase | 3 |
| 22818849 | 10.1016/j.ejmech.2012.06.051 | Cholinesterases; ACHE & BCHE | 1 |
| 22818849 | 10.1016/j.ejmech.2012.06.051 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine