Compound Detail
CHEMBL1081969
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COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1081969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPWQDMQOBNLJKC-YTMVLYRLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
5.30
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL2528 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 97.0 | nM | 7.01 | Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric meth... | 20137941 |
| Acetylcholinesterase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric meth... | 20137941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Acetylcholinesterase | 1 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Cholinesterase | 1 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine