Compound Detail
CHEMBL3322162
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O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C1\SCC(=O)N1c1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL3322162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIKRBQRHKWZGBG-IKPAITLHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.64
ALogP
8
HBA
2
HBD
125.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Ki 2 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 5.63 | 4.905 | 2360.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.25 | 5.25 | 5620.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 2360.0 | nM | 5.63 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 25089370 |
| Cholinesterase | IC50 | = | 5620.0 | nM | 5.25 | Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine subst... | 25089370 |
| Acetylcholinesterase | IC50 | = | 15700.0 | nM | 4.8 | Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthioc... | 25089370 |
| Acetylcholinesterase | Ki | = | 65300.0 | nM | 4.18 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 25089370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25089370 | 10.1021/jm5008648 | Acetylcholinesterase | 3 |
| 25089370 | 10.1021/jm5008648 | Cholinesterase | 1 |
| 25089370 | 10.1021/jm5008648 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine