Compound Detail
CHEMBL1669486
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Basic Information
| ChEMBL ID | CHEMBL1669486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVTWPOKVLZLSIF-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1179911 |
| Active Moiety | CHEMBL1179911 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
5.61
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Ki 2 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 6.21 | 6.11 | 620.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis | 21236521 |
| Cholinesterase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis | 21236521 |
| Acetylcholinesterase | Ki | = | 620.0 | nM | 6.21 | Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by ... | 21236521 |
| Acetylcholinesterase | Ki | = | 980.0 | nM | 6.01 | Dissociation constant for enzyme-inhibitor-substrate complex of human recombinan... | 21236521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21236521 | 10.1016/j.ejmech.2010.12.011 | Acetylcholinesterase | 3 |
| 21236521 | 10.1016/j.ejmech.2010.12.011 | Cholinesterase | 1 |
| 21236521 | 10.1016/j.ejmech.2010.12.011 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine