Compound Detail
CHEMBL3586228
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C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3586228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWHCQRRWTFGNBU-RMSYAMIHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
7.50
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 4.5 | 4.5 | 31780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 31780.0 | nM | 4.5 | Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiochol... | 25980913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Acetylcholinesterase | 1 |
| 25980913 | 10.1016/j.bmcl.2015.04.086 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine