Compound Detail
CHEMBL3828696
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Basic Information
| ChEMBL ID | CHEMBL3828696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRJZOFVBFRGKHL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.07
ALogP
8
HBA
1
HBD
108.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 7.26 | 6.855 | 55.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 15.9 | nM | 7.8 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... | 27309570 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... | 27309570 |
| Acetylcholinesterase | IC50 | = | 214.0 | nM | 6.67 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 27309570 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 353.6 | nM | 6.45 | Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... | 27309570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309570 | 10.1021/acs.jmedchem.6b00609 | Fatty-acid amide hydrolase 1 | 2 |
| 27309570 | 10.1021/acs.jmedchem.6b00609 | Acetylcholinesterase | 1 |
| 27309570 | 10.1021/acs.jmedchem.6b00609 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine