Compound Detail
CHEMBL2047530
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CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL2047530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAAXSLDYQFFMML-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
6.74
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 7.4 | 6.915 | 40.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.05 | 7.05 | 89.5 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1.71 | nM | 8.77 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... | 24900454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... | 24900454 |
| Acetylcholinesterase | IC50 | = | 89.5 | nM | 7.05 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 24900454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... | 24900454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandami... | 24900454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900454 | 10.1021/ml200313p | Fatty-acid amide hydrolase 1 | 3 |
| 24900454 | 10.1021/ml200313p | Acetylcholinesterase | 2 |
| 24900454 | 10.1021/ml200313p | Cholinesterase | 2 |
Data from ChEMBL 36 via Core Engine