Compound Detail
CHEMBL3403873
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COc1cc2oc(-c3ccc(OCC(=O)NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3403873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQLUUKSZHSICTA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
672.2
MW (Da)
6.95
ALogP
9
HBA
2
HBD
121.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.28 | 7.28 | 52.8 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.91 | 5.91 | 1242.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 52.8 | nM | 7.28 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate af... | 25724825 |
| Cholinesterase | IC50 | = | 1242.4 | nM | 5.91 | Inhibition of equine serum BChE using acetylthiocholine chloride as substrate af... | 25724825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25724825 | 10.1016/j.bmcl.2015.02.015 | Acetylcholinesterase | 2 |
| 25724825 | 10.1016/j.bmcl.2015.02.015 | Amyloid-beta precursor protein | 1 |
| 25724825 | 10.1016/j.bmcl.2015.02.015 | Cholinesterase | 1 |
| 25724825 | 10.1016/j.bmcl.2015.02.015 | Unchecked | 1 |
| 25724825 | 10.1016/j.bmcl.2015.02.015 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine