Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4868511

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCC1(C)CC(c2ccc(C)cc2)=C(C#N)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868511
Phase Preclinical
Structure Type MOL
InChI Key HXVSQJNDBGVYPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
4.13
ALogP
2
HBA
1
HBD
52.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O
MW 296.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 175.0 nM 6.76 Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-mon... 34613725

Literature References

PubMed DOI Target Context # Activities
34613725 10.1021/acs.jmedchem.1c01356 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 2
34613725 10.1021/acs.jmedchem.1c01356 ADMET 2

Data from ChEMBL 36 via Core Engine