Compound Detail
CHEMBL5569248
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O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5569248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCLXYEAGJPJYDU-CLJLJLNGSA-N |
5
Targets
8
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
4.10
ALogP
7
HBA
0
HBD
89.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL4191 | IC50 | 10.68 | 10.49 | 0.0 | 2 |
| Monoglyceride lipase CHEMBL5774 | IC50 | 10.59 | 10.365 | 0.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 10.17 | 10.17 | 0.1 | 1 |
| Monoglyceride lipase CHEMBL3321 | IC50 | 9.66 | 9.64 | 0.2 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 6.52 | 6.52 | 300.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 101.3 | mL.min-1.g-1 | Mus musculus |
| CL | 106.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 114.0 | mL.min-1.g-1 | Mus musculus |
| CL | 101.7 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 0.021 | nM | 10.68 | Inhibition of human MAGL | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.026 | nM | 10.59 | Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with c... | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of human MAGL | 38241614 |
| Unchecked | IC50 | = | 0.067 | nM | 10.17 | Inhibition of cynomolgus monkey MAGL | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.072 | nM | 10.14 | Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with c... | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.22 | nM | 9.66 | Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycero... | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.24 | nM | 9.62 | Inhibition of rat MAGL | 38241614 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 300.7 | nM | 6.52 | Inhibition of rat FAAH | 38241614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Monoglyceride lipase | 19 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | ADMET | 6 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Unchecked | 3 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | No relevant target | 2 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Cannabinoid receptor 2 | 2 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Lysophosphatidylserine lipase ABHD12 | 2 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Monoacylglycerol lipase ABHD6 | 2 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Acyl-protein thioesterase 2 | 2 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Fatty-acid amide hydrolase 1 | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Cannabinoid receptor 1 | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Kappa-type opioid receptor | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Cytochrome P450 2C9 | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Cytochrome P450 2D6 | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine