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Compound Detail

CHEMBL4593104

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CC(C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593104
Phase Preclinical
Structure Type MOL
InChI Key VEWWKDDLVHOWCW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
5.18
ALogP
4
HBA
2
HBD
98.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18Cl2N2O4S
MW 465.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 4
CHEMBL2104
 IC50 6.87 6.87 134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 4 IC50 = 134.0 nM 6.87 Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed a... 31746599

Literature References

PubMed DOI Target Context # Activities
31746599 10.1021/acs.jmedchem.9b01304 P2X purinoceptor 4 1
31746599 10.1021/acs.jmedchem.9b01304 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine