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Compound Detail

CHEMBL4227297

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CC(C)c1cc(C(=O)N2CC(F)C2)cc(C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227297
Phase Preclinical
Structure Type MOL
InChI Key AGLDXFXZJFGKRL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.43
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22FNO2
MW 279.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.38

Activity Summary

EC50 1 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor subunit alpha-1
CHEMBL5845
 EC50 9.37 9.37 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor subunit alpha-1 EC50 = 0.43 nM 9.37 Positive allosteric modulation of GlyRalpha1 (unknown origin) assessed as potent... 28876062

Literature References

PubMed DOI Target Context # Activities
28876062 10.1021/acs.jmedchem.7b00956 Glycine receptor subunit alpha-1 1

Data from ChEMBL 36 via Core Engine