Compound Detail
CHEMBL3355581
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
COc1cc(CCC(=O)/C=C/c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3CC(C)=CC4C3)cc2)cc(CN(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL3355581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXRSIKMWRLWTDO-FMIVXFBMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
636.2
MW (Da)
8.49
ALogP
6
HBA
2
HBD
74.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.68 | 7.68 | 21.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 21.1 | nM | 7.68 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 25156301 |
| Cholinesterase | IC50 | = | 181.0 | nM | 6.74 | Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for ... | 25156301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25156301 | 10.1016/j.bmc.2014.07.053 | No relevant target | 3 |
| 25156301 | 10.1016/j.bmc.2014.07.053 | Cholinesterase | 1 |
| 25156301 | 10.1016/j.bmc.2014.07.053 | Acetylcholinesterase | 1 |
| 25156301 | 10.1016/j.bmc.2014.07.053 | Amyloid-beta precursor protein | 1 |
| 25156301 | 10.1016/j.bmc.2014.07.053 | Microtubule-associated protein tau | 1 |
| 25156301 | 10.1016/j.bmc.2014.07.053 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine