Compound Detail
CHEMBL3921538
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O=C(N1CCCCC1COc1ccc(F)cc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3921538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYWPSEDNHFUTRT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
4.88
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol lipase-alpha CHEMBL5545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Monoacylglycerol lipase ABHD6 CHEMBL2189127 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol lipase-alpha | IC50 | = | 5.012 | nM | 8.3 | Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell ... | 27992221 |
| Monoacylglycerol lipase ABHD6 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based ... | 27992221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27992221 | 10.1021/acs.jmedchem.6b01482 | Monoacylglycerol lipase ABHD6 | 1 |
| 27992221 | 10.1021/acs.jmedchem.6b01482 | Diacylglycerol lipase-alpha | 1 |
Data from ChEMBL 36 via Core Engine