Compound Detail
CHEMBL4078221
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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)=N/O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4078221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJOCZVZYORIYKP-XINVUCMASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
6.93
ALogP
5
HBA
2
HBD
96.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 4.78 | 4.78 | 16710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 16710.0 | nM | 4.78 | 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 | No relevant target | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Acetylcholinesterase | 1 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine