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Compound Detail

CHEMBL4202524

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CN1CNS(=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CNS4(=O)=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202524
Phase Preclinical
Structure Type MOL
InChI Key PZUOXMWBXQXKJK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
0.84
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.76
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 C18H22N4O4S2
MW 422.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.24

Activity Summary

EC50 2 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 EC50 7.87 7.855 13.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 EC50 = 13.4 nM 7.87 Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed... 29775064
Glutamate receptor 2 EC50 = 14.45 nM 7.84 Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed... 29775064

Literature References

PubMed DOI Target Context # Activities
29775064 10.1021/acs.jmedchem.8b00250 Glutamate receptor 2 2

Data from ChEMBL 36 via Core Engine