Compound Detail
CHEMBL4466424
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O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2nccn2)nc1
Basic Information
| ChEMBL ID | CHEMBL4466424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLCHFWUTPNJXCP-JXAWBTAJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
5.62
ALogP
7
HBA
1
HBD
94.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... | 30503633 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 3.0 | nM | 8.52 | FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... | - |
| Fatty-acid amide hydrolase 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... | 30503633 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 9.0 | nM | 8.05 | FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Fatty-acid amide hydrolase 1 | 2 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine