Compound Detail
CHEMBL3289712
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CNCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3289712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRFISUHGNXTIQQ-AWTOMRQRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
6.27
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 4.69 | 4.69 | 20390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 20390.0 | nM | 4.69 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 24853320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24853320 | 10.1016/j.bmc.2014.04.046 | Acetylcholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Cholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine