Compound Detail
CHEMBL2113011
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COc1ccc(CN2CCN(CC(=O)N3CCC[C@@H]4C5C=C(C)C[C@]43c3ccc(=O)[nH]c3C5)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2113011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQEFKXBAAWWHSB-QAVQYBKESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
3.16
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.24 | 5.24 | 5747.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5747.0 | nM | 5.24 | Inhibitory concentration against acetylcholinesterase from rat cortex homogenate... | 15664805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664805 | 10.1016/j.bmcl.2004.11.060 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine