Compound Detail
CHEMBL4063629
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CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4063629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZPWJFBZFIGPET-KYIMJNNYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
7.76
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.05
Ki 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 6.23 | 5.81 | 590.0 | 2 |
| MCF7 CHEMBL387 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.0 | 5.0 | 10100.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.8 | 4.8 | 15900.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.8 | 4.8 | 15800.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 590.0 | nM | 6.23 | Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... | 27936444 |
| Acetylcholinesterase | Ki | = | 4060.0 | nM | 5.39 | Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as ... | 27936444 |
| MCF7 | EC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29197730 |
| HT-29 | EC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29197730 |
| A2780 | EC50 | = | 15800.0 | nM | 4.8 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29197730 |
| A549 | EC50 | = | 15900.0 | nM | 4.8 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 29197730 |
| NIH3T3 | EC50 | = | 18100.0 | nM | 4.74 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29197730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Acetylcholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Cholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Unchecked | 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