Compound Detail
CHEMBL3338387
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C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OC(=O)C3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@@H](O)C[C@]31O)c1ccc(=O)[nH]c1C2
Basic Information
| ChEMBL ID | CHEMBL3338387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBHVCNVTMBHJEE-BLVABZMVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.38
ALogP
6
HBA
4
HBD
111.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2170.0 | nM | 5.66 | Inhibition of acetylcholinesterase (unknown origin) assessed as inhibition of ac... | 25222040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25222040 | 10.1021/np500412f | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine