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Compound Detail

CHEMBL4082312

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O=S(=O)(c1ccc(F)cc1)c1cnc2ccc(F)cc2c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082312
Phase Preclinical
Structure Type MOL
InChI Key VHZZSSRNWZUXJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
5.67
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12ClF2NO2S
MW 415.85
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL2564
 Ki 6.75 6.75 179.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 5 Ki = 179.6 nM 6.75 Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical mem... 28212015

Literature References

PubMed DOI Target Context # Activities
28212015 10.1021/acs.jmedchem.6b01858 Metabotropic glutamate receptor 5 2
28212015 10.1021/acs.jmedchem.6b01858 Liver 2

Data from ChEMBL 36 via Core Engine