Compound Detail
CHEMBL3632848
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COc1ccc2nc3c(c(NCCCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL3632848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHRMTCOEBUUBLY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
6.24
ALogP
6
HBA
3
HBD
92.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
EC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.88 | 4.88 | 13290.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.2 | 4.2 | 62700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu... | 26503905 |
| Acetylcholinesterase | IC50 | = | 13290.0 | nM | 4.88 | Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc... | 26503905 |
| No relevant target | EC50 | = | 62700.0 | nM | 4.2 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 26503905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Acetylcholinesterase | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Cholinesterase | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Cholinesterases; ACHE & BCHE | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine