Compound Detail
CHEMBL3954476
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O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3954476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEELPDUETDSIAP-RUZDIDTESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
4.91
ALogP
5
HBA
1
HBD
71.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Ki 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol lipase-alpha CHEMBL5545 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Diacylglycerol lipase-alpha CHEMBL5180 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Diacylglycerol lipase-alpha CHEMBL5180 | Ki | 7.98 | 7.98 | 10.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol lipase-alpha | IC50 | = | 0.7943 | nM | 9.1 | Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell ... | 27992221 |
| Diacylglycerol lipase-alpha | IC50 | = | 3.02 | nM | 8.52 | Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes pre-incubated... | 31437392 |
| Diacylglycerol lipase-alpha | Ki | = | 10.4 | nM | 7.98 | Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes assessed as i... | 31437392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31437392 | 10.1021/acs.jmedchem.9b00686 | Diacylglycerol lipase-alpha | 3 |
| 27992221 | 10.1021/acs.jmedchem.6b01482 | Diacylglycerol lipase-alpha | 1 |
| 31437392 | 10.1021/acs.jmedchem.9b00686 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine