Compound Detail
CHEMBL3785379
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O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3785379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIROGBLGLPXQI-FGZHOGPDSA-N |
5
Targets
18
Activities
1
Assay Types
4
PK Parameters
19
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
2.95
ALogP
7
HBA
0
HBD
89.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 18 meas. best 9.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL5774 | IC50 | 9.98 | 9.715 | 0.1 | 2 |
| Monoglyceride lipase CHEMBL3321 | IC50 | 9.8 | 9.214 | 0.2 | 5 |
| Monoglyceride lipase CHEMBL4191 | IC50 | 9.7 | 8.1529 | 0.2 | 7 |
| Unchecked CHEMBL612545 | IC50 | 9.59 | 9.27 | 0.3 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 5.54 | 5.465 | 2880.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 273.2 | mL.min-1.g-1 | Mus musculus |
| CL | 123.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 200.0 | mL.min-1.g-1 | Mus musculus |
| CL | 91.9 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine