Compound Detail
CHEMBL4086293
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4086293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPAOPCJIWHFMFP-LAJFLCPKSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
515.8
MW (Da)
6.52
ALogP
5
HBA
1
HBD
78.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.39
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 7.3 | 7.175 | 50.0 | 2 |
| 518A2 CHEMBL4483222 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 50.0 | nM | 7.3 | Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as... | 27936444 |
| Cholinesterase | Ki | = | 90.0 | nM | 7.05 | Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... | 27936444 |
| 518A2 | EC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 29197730 |
| A2780 | EC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29197730 |
| MCF7 | EC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29197730 |
| A549 | EC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 29197730 |
| NIH3T3 | EC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29197730 |
| HT-29 | EC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29197730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A2780 | 8 |
| 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 | 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