Compound Detail
CHEMBL4536838
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COc1ccc2[nH]cc(CCNC(=O)CN(CCC3CCN(Cc4ccccc4)CC3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4536838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVKJKOIRYVRHGO-UKTHLTGXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
5.39
ALogP
6
HBA
3
HBD
107.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.66 | 7.66 | 21.8 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.51 | 7.51 | 30.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 10.39 | nM | 7.98 | Inhibition of equine BuChE by Ellman's method | 33662757 |
| Cholinesterase | IC50 | = | 21.8 | nM | 7.66 | Inhibition of human butyrylcholinesterase | 30744931 |
| Acetylcholinesterase | IC50 | = | 30.7 | nM | 7.51 | Inhibition of human acetylcholinesterase | 30744931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Cholinesterase | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | Cholinesterase | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine