Compound Detail
CHEMBL2047531
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CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL2047531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFRILRHOSKWEAM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
5.61
ALogP
9
HBA
1
HBD
106.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.56 | 7.56 | 27.6 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 5.57 | 5.47 | 2710.0 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 4.41 | 4.41 | 39040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 27.6 | nM | 7.56 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... | 24900454 |
| Acetylcholinesterase | IC50 | = | 139.0 | nM | 6.86 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 24900454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 2710.0 | nM | 5.57 | Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... | 24900454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 4310.0 | nM | 5.37 | Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... | 24900454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 39040.0 | nM | 4.41 | 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