Compound Detail
CHEMBL4585711
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COc1cc2c(cc1Oc1c3c(cc(OC)c1OC)CCN(C)C3)C(Cc1ccc(O)cc1)N(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4585711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXWLPFRLBNDXHT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.97
ALogP
7
HBA
1
HBD
63.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured ... | 30701972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Prolyl endopeptidase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Unchecked | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Cholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Acetylcholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Glycogen synthase kinase-3 beta | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine