Compound Detail
CHEMBL136611
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CN[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL136611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXZCGDYGWHAPIP-DNHGYLRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
343.6
MW (Da)
5.11
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.08 | 4.08 | 83176.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 83176.38 | nM | 4.08 | Compound was tested for the in silico inhibition of acetylcholinesterase | 14643329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643329 | 10.1016/j.bmcl.2003.09.034 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine