Compound Detail
CHEMBL4081749
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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(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4081749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGKVEEDZMZBMEV-JVRMVBBZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
6.67
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.44
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 9000.0 | nM | 5.05 | Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... | 27936444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Cholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Unchecked | 1 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Acetylcholinesterase | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A2780 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | 518A2 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | HT-29 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | MCF7 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A549 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | NIH3T3 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | A-375 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | HT-29 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | MCF7 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | A2780 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | FaDu | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine