Compound Detail
CHEMBL4082718
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(N)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4082718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNTQFXMOUJXIJM-JVRMVBBZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
6.07
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.09 | 5.025 | 8160.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 8160.0 | nM | 5.09 | Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... | 27936444 |
| Acetylcholinesterase | Ki | = | 10910.0 | nM | 4.96 | Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as ... | 27936444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Acetylcholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Cholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine