Compound Detail
CHEMBL3897587
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O=C(N1C[C@H](OCC2CC2)CC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3897587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGBQVORQOWSIEF-FQLXRVMXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.31
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol lipase-alpha CHEMBL5545 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
| Diacylglycerol lipase-alpha CHEMBL5180 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Monoacylglycerol lipase ABHD6 CHEMBL2189127 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Monoacylglycerol lipase ABHD6 CHEMBL5010 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol lipase-alpha | IC50 | = | 0.631 | nM | 9.2 | Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell ... | 27992221 |
| Diacylglycerol lipase-alpha | IC50 | = | 1.995 | nM | 8.7 | Inhibition of MB064 probe binding to DAGLalpha in mouse brain membrane proteome ... | 27992221 |
| Monoacylglycerol lipase ABHD6 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based ... | 27992221 |
| Monoacylglycerol lipase ABHD6 | IC50 | = | 316.23 | nM | 6.5 | Inhibition of MB064 probe binding to ABHD6 in mouse brain membrane proteome prei... | 27992221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27992221 | 10.1021/acs.jmedchem.6b01482 | Diacylglycerol lipase-alpha | 3 |
| 27992221 | 10.1021/acs.jmedchem.6b01482 | Monoacylglycerol lipase ABHD6 | 2 |
| 27992221 | 10.1021/acs.jmedchem.6b01482 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine