Compound Detail
CHEMBL3325723
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COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3325723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHIVKEAQDLRABF-FZFNOLFKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.19
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 760.0 | nM | 6.12 | 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 |
| 25147151 | 10.1016/j.ejmech.2014.08.051 | Carbonic anhydrase 2 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine