Compound Detail
CHEMBL4435842
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O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2cccn2)nc1
Basic Information
| ChEMBL ID | CHEMBL4435842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORJBYEMQZLRYPL-CYVLTUHYSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
6.23
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4156.24 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 467.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 90.0 | nM | Rattus norvegicus |
| F | 1.2 | % | Rattus norvegicus |
| T1/2 | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | IC50 | = | 6.6 | nM | 8.18 | Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... | 30503633 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... | 30503633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503633 | 10.1016/j.bmcl.2018.11.048 | ADMET | 9 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Fatty-acid amide hydrolase 1 | 2 |
Data from ChEMBL 36 via Core Engine