Compound Detail
CHEMBL3787346
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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 | CHEMBL3787346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIROGBLGLPXQI-VXKWHMMOSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
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 7 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL5774 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Monoglyceride lipase CHEMBL3321 | IC50 | 10.11 | 10.11 | 0.1 | 1 |
| Monoglyceride lipase CHEMBL4191 | IC50 | 10.07 | 7.9067 | 0.1 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.78 | 9.78 | 0.2 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 5.11 | 5.11 | 7740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 0.07 | nM | 10.15 | Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with c... | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.078 | nM | 10.11 | Inhibition of rat MAGL | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.086 | nM | 10.07 | Inhibition of human MAGL | 38241614 |
| Unchecked | IC50 | = | 0.168 | nM | 9.78 | Inhibition of cynomolgus monkey MAGL | 38241614 |
| Monoglyceride lipase | IC50 | = | 31.2 | nM | 7.51 | Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escheri... | 26888301 |
| Monoglyceride lipase | IC50 | = | 728.5 | nM | 6.14 | Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escheri... | 26888301 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 7740.0 | nM | 5.11 | Inhibition of recombinant C-terminal His-tagged human FAAH expressed in sf21 cel... | 26888301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Monoglyceride lipase | 3 |
| 26888301 | 10.1021/acs.jmedchem.5b01812 | Monoglyceride lipase | 2 |
| 26888301 | 10.1021/acs.jmedchem.5b01812 | Unchecked | 1 |
| 26888301 | 10.1021/acs.jmedchem.5b01812 | Fatty-acid amide hydrolase 1 | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine