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Compound Detail

CHEMBL2179642

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Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(=O)n(C4CCCC4)sc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179642
Phase Preclinical
Structure Type MOL
InChI Key VUMIBIDABVTRIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
6.43
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25NO4S
MW 459.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.58

Activity Summary

EC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 740.0 nM 6.13 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