Compound Detail
CHEMBL4085251
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4085251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSHSPHPLCMNIBH-BYRIPPSCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
7.97
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.58 | 5.46 | 2630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 2630.0 | nM | 5.58 | Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... | 27936444 |
| Acetylcholinesterase | Ki | = | 4590.0 | nM | 5.34 | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine