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Compound Detail

CHEMBL179876

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CC1(C2CCCC2)Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179876
Phase Preclinical
Structure Type MOL
InChI Key XOQQXEHVSQPOKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
8.20
ALogP
4
HBA
0
HBD
39.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27Cl2NO2S
MW 512.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 6.25 6.25 562.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 562.0 nM 6.25 Binding affinity against metabotropic glutamate receptor 2 15745798

Literature References

PubMed DOI Target Context # Activities
15745798 10.1016/j.bmcl.2005.01.077 Metabotropic glutamate receptor 2 1
15745798 10.1016/j.bmcl.2005.01.077 Cell line 1

Data from ChEMBL 36 via Core Engine