Compound Detail
CHEMBL6067709
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Basic Information
| ChEMBL ID | CHEMBL6067709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUHHGBPJTRBDRL-NHCUHLMSSA-N |
6
Targets
7
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.08
ALogP
5
HBA
0
HBD
71.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.09
Kd 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL5774 | IC50 | 10.09 | 10.09 | 0.1 | 1 |
| Monoglyceride lipase CHEMBL3321 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Monoglyceride lipase CHEMBL4191 | IC50 | 9.74 | 8.84 | 0.2 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Kd | 5.68 | 5.68 | 2100.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 5.49 | 5.49 | 3227.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 164.5 | mL.min-1.g-1 | Mus musculus |
| CL | 10.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 200.0 | mL.min-1.g-1 | Mus musculus |
| CL | 60.5 | 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 | = | 0.081 | nM | 10.09 | Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with c... | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.12 | nM | 9.92 | Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycero... | 38241614 |
| Monoglyceride lipase | IC50 | = | 0.18 | nM | 9.74 | Inhibition of human MAGL | 38241614 |
| Monoglyceride lipase | IC50 | = | 11.51 | nM | 7.94 | Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa... | 38241614 |
| Cannabinoid receptor 2 | Kd | = | 2100.0 | nM | 5.68 | Agonist activity at human CB2 receptor by TR-FRET assay | 38241614 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 3227.0 | nM | 5.49 | Inhibition of human FAAH using N-arachidonoyl[14-C]-ethanolamine as substrate pr... | 38241614 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 3510.0 | nM | 5.46 | Inhibition of rat FAAH | 38241614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Monoglyceride lipase | 16 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | ADMET | 6 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Fatty-acid amide hydrolase 1 | 2 |
| 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 | Cannabinoid receptor 1 | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Kappa-type opioid receptor | 1 |
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Unchecked | 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