Compound Detail
CHEMBL1761302
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O=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL1761302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWAWTCMUQLWGIQ-ZDUSSCGKSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.9
MW (Da)
4.77
ALogP
8
HBA
0
HBD
68.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.7
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL2243 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1400.0 | nM | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| MRT | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | EC50 | = | 2.0 | nM | 8.7 | Inhibition of FAAH in human T84 cell assessed as conversion of [3H]AEA to [3H]et... | 21392988 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumar... | 21392988 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin | 21392988 |
| Fatty-acid amide hydrolase 1 | EC50 | = | 100.0 | nM | 7.0 | Inhibition of FAAH in rat RBL cell assessed as conversion of [3H]AEA to [3H]etha... | 21392988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21392988 | 10.1016/j.bmcl.2011.02.052 | Rattus norvegicus | 5 |
| 21392988 | 10.1016/j.bmcl.2011.02.052 | Fatty-acid amide hydrolase 1 | 4 |
| 21392988 | 10.1016/j.bmcl.2011.02.052 | Plasma | 2 |
| 21392988 | 10.1016/j.bmcl.2011.02.052 | Blood | 2 |
| 21392988 | 10.1016/j.bmcl.2011.02.052 | Brain | 2 |
Data from ChEMBL 36 via Core Engine