Compound Detail
CHEMBL3586232
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C#CCOC(=O)CC[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=C)C
Basic Information
| ChEMBL ID | CHEMBL3586232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQJAWECBKJYBHT-CJXNGRAZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
494.8
MW (Da)
7.59
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.61 | 5.545 | 2480.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 2480.0 | nM | 5.61 | Uncompetitive Inhibition of Electrophorus electricus acetylcholinesterase using ... | 25980913 |
| Acetylcholinesterase | Ki | = | 3330.0 | nM | 5.48 | Competitive Inhibition of Electrophorus electricus acetylcholinesterase using ac... | 25980913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25980913 | 10.1016/j.bmcl.2015.04.086 | Acetylcholinesterase | 2 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | NON-PROTEIN TARGET | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | HT-29 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | MCF7 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A549 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | 8505C | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A2780 | 1 |
| 25980913 | 10.1016/j.bmcl.2015.04.086 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine