Compound Detail
CHEMBL3586240
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C#CCOC(=O)C[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)C(=O)OCC#C
Basic Information
| ChEMBL ID | CHEMBL3586240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVTAQJQKWYDDOE-RGXIVKNXSA-N |
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
6.83
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.16
Ki 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.33 | 5.155 | 4630.0 | 2 |
| ADMET CHEMBL612558 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.9 | 4.9 | 12500.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.8 | 4.8 | 15700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.76 | 4.76 | 17400.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 4.73 | 4.73 | 18700.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.68 | 4.68 | 21100.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 4630.0 | nM | 5.33 | Uncompetitive Inhibition of Electrophorus electricus acetylcholinesterase using ... | 25980913 |
| ADMET | EC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against mouse NIH/3T3 cells assessed as cell survival after 96 hrs ... | 25980913 |
| Acetylcholinesterase | Ki | = | 10450.0 | nM | 4.98 | Competitive Inhibition of Electrophorus electricus acetylcholinesterase using ac... | 25980913 |
| A2780 | EC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human A2780 cells by SRB assay | 26007303 |
| HT-29 | EC50 | = | 15700.0 | nM | 4.8 | Cytotoxicity against human HT-29 cells by SRB assay | 26007303 |
| NON-PROTEIN TARGET | EC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human 518A2 cells by SRB assay | 26007303 |
| 8505C | EC50 | = | 18700.0 | nM | 4.73 | Cytotoxicity against human 8505C cells by SRB assay | 26007303 |
| A549 | EC50 | = | 21100.0 | nM | 4.68 | Cytotoxicity against human A549 cells by SRB assay | 26007303 |
| MCF7 | EC50 | = | 27200.0 | nM | 4.57 | Cytotoxicity against human MCF7 cells by SRB assay | 26007303 |
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