Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5194724

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194724
Phase Preclinical
Structure Type MOL
InChI Key KDHCYLDWEYOHEV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
1.19
ALogP
6
HBA
3
HBD
119.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3O5S2
MW 379.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.01

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 6.96 6.86 110.0 2
P2X purinoceptor 4
CHEMBL2104
 IC50 5.66 5.66 2171.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 110.0 nM 6.96 Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 7 IC50 = 173.0 nM 6.76 Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 4 IC50 = 2171.0 nM 5.66 Antagonist activity against human P2X4R stably transfected in human 1321N1 cells... 35660250

Literature References

PubMed DOI Target Context # Activities
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 7 2
35660250 10.1016/j.ejmech.2022.114491 HeLa 1
35660250 10.1016/j.ejmech.2022.114491 Unchecked 1
35660250 10.1016/j.ejmech.2022.114491 HEK293 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 2 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 4 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 5 1

Data from ChEMBL 36 via Core Engine