Compound Detail
CHEMBL3827610
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CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
Basic Information
| ChEMBL ID | CHEMBL3827610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFLYZTYNYBFURZ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
7.41
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 6.96 | 6.54 | 109.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.28 | nM | 9.55 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... | 27309570 |
| Acetylcholinesterase | IC50 | = | 18.3 | nM | 7.74 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 27309570 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 109.1 | nM | 6.96 | Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... | 27309570 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 767.4 | nM | 6.12 | 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 | Acetylcholinesterase | 2 |
| 27309570 | 10.1021/acs.jmedchem.6b00609 | Cholinesterase | 2 |
| 27309570 | 10.1021/acs.jmedchem.6b00609 | Fatty-acid amide hydrolase 1 | 2 |
Data from ChEMBL 36 via Core Engine