Compound Detail
CHEMBL3632846
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COc1ccc2nc3c(c(NCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL3632846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVWDYJONVHLIIF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.07
ALogP
6
HBA
3
HBD
92.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
EC50 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.02 | 4.02 | 95890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu... | 26503905 |
| Acetylcholinesterase | IC50 | = | 4360.0 | nM | 5.36 | Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc... | 26503905 |
| HepG2 | IC50 | = | 4900.0 | nM | 5.31 | Hepatotoxicity in human HepG2 cells assessed as cell viability after 24 hrs by M... | 26503905 |
| No relevant target | EC50 | = | 95890.0 | nM | 4.02 | 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 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine