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Compound Detail

CHEMBL214732

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CCSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214732
Phase Preclinical
Structure Type MOL
InChI Key FYLQQKFPSZIEFS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
5.04
ALogP
4
HBA
1
HBD
66.0
PSA (Ų)
0.65
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 C21H18N2O2S
MW 362.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.80

Activity Summary

EC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 4
CHEMBL3190
 EC50 6.21 6.21 619.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 4 EC50 = 619.0 nM 6.21 Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as ... 16872827

Literature References

PubMed DOI Target Context # Activities
16872827 10.1016/j.bmcl.2006.07.012 Glutamate receptor 4 2
16872827 10.1016/j.bmcl.2006.07.012 Glutamate receptor 2 2

Data from ChEMBL 36 via Core Engine