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Compound Detail

CHEMBL4227048

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O=C(O)c1ccc(C[C@H]2Sc3c(F)cccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227048
Phase Preclinical
Structure Type MOL
InChI Key PCSNIFNWCGAZSW-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
5.79
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F4NO3S
MW 475.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

EC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor alpha-3/beta
CHEMBL4106144
 EC50 6.18 6.18 660.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor alpha-3/beta EC50 = 660.69 nM 6.18 Positive allosteric modulation of human GlyRalpha3beta expressed in CHO cells as... 28876062

Literature References

PubMed DOI Target Context # Activities
28876062 10.1021/acs.jmedchem.7b00956 Glycine receptor alpha-3/beta 4

Data from ChEMBL 36 via Core Engine