Compound Detail
CHEMBL4096275
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)N)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4096275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHLSUHCHFBPXPL-WXLGKVTISA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
501.8
MW (Da)
6.43
ALogP
4
HBA
2
HBD
89.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.68
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 7.0 | 6.28 | 100.0 | 2 |
| HT-29 CHEMBL384 | EC50 | 4.68 | 4.68 | 20700.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 4.68 | 4.68 | 20860.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 4.63 | 4.63 | 23200.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 100.0 | nM | 7.0 | Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... | 27936444 |
| Cholinesterase | Ki | = | 2750.0 | nM | 5.56 | Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as... | 27936444 |
| HT-29 | EC50 | = | 20700.0 | nM | 4.68 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29197730 |
| Acetylcholinesterase | Ki | = | 20860.0 | nM | 4.68 | Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... | 27936444 |
| 518A2 | EC50 | = | 23200.0 | nM | 4.63 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 29197730 |
| NIH3T3 | EC50 | = | 27200.0 | nM | 4.57 | 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 | Cholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Acetylcholinesterase | 1 |
| 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