Compound Detail
CHEMBL3658400
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O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3658400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVOACCSOISMVBL-UHFFFAOYSA-N |
4
Targets
9
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.51
ALogP
6
HBA
0
HBD
61.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.17
Kd 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL5774 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Monoglyceride lipase CHEMBL3321 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Monoglyceride lipase CHEMBL4191 | IC50 | 8.95 | 8.515 | 1.1 | 4 |
| Monoglyceride lipase CHEMBL4191 | Kd | 8.85 | 8.85 | 1.4 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3730.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 33560.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 33528.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 19.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.35 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4.46 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 1450.22 | nM | Rattus norvegicus |
| Cmax | 5847.87 | nM | Canis lupus familiaris |
| Cmax | 10825.61 | nM | Macaca mulatta |
| F | 45.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| F | 82.0 | % | Macaca mulatta |
| T1/2 | 6.82 | hr | Rattus norvegicus |
| T1/2 | 7.46 | hr | Canis lupus familiaris |
| T1/2 | 4.62 | hr | Macaca mulatta |
| Tmax | 1.75 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Canis lupus familiaris |
| Tmax | 2.67 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 0.67 | nM | 9.17 | [3H] 2-OG cleavage activity assay (mouse brain) | - |
| Monoglyceride lipase | IC50 | = | 0.97 | nM | 9.01 | [3H] 2-OG cleavage activity assay (rat brain) | - |
| Monoglyceride lipase | IC50 | = | 1.13 | nM | 8.95 | [3H] 2-OG cleavage activity assay (HeLa) | - |
| Monoglyceride lipase | Kd | = | 1.4 | nM | 8.85 | ThermoFluor Assay: The ThermoFluor (TF) assay is a 384-well microplate-based bin... | - |
| Monoglyceride lipase | IC50 | = | 1.88 | nM | 8.73 | [3H] 2-OG cleavage activity assay (PBMC) | - |
| Monoglyceride lipase | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human recombinant MAGL by fluorometric analysis | 34569803 |
| Monoglyceride lipase | IC50 | = | 10.0 | nM | 8.0 | Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrat... | 32527545 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of FAAH (unknown origin) | 32527545 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 4000.0 | nM | 5.4 | hFAAH Endocannabinoid related and lipase panel | - |
Literature References
Data from ChEMBL 36 via Core Engine