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Compound Detail

CHEMBL2179628

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CC(C)Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179628
Phase Preclinical
Structure Type MOL
InChI Key FTYLVJNMIZIOOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
6.32
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClNO4S
MW 467.97
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.92

Activity Summary

EC50 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 470.0 nM 6.33 Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells ... 23009245

Literature References

PubMed DOI Target Context # Activities
23009245 10.1021/jm3005306 Metabotropic glutamate receptor 2 2
23009245 10.1021/jm3005306 Liver microsomes 1
23009245 10.1021/jm3005306 Plasma 1
23009245 10.1021/jm3005306 ADMET 1

Data from ChEMBL 36 via Core Engine