Compound Detail
CHEMBL599057
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CCN(CC)CCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL599057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHEFQVICVNMJDR-DFKUXCBWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
7.03
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human recombinant AChE preincubated for 20 mins before substrate a... | 20171894 |
| Cholinesterase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human BuChE preincubated for 20 mins before substrate addition by ... | 20171894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20171894 | 10.1016/j.bmc.2010.01.071 | Unchecked | 2 |
| 20171894 | 10.1016/j.bmc.2010.01.071 | Acetylcholinesterase | 2 |
| 20171894 | 10.1016/j.bmc.2010.01.071 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine