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Compound Detail

CHEMBL5174305

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NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174305
Phase Preclinical
Structure Type MOL
InChI Key HBOIMROWLLXYOH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
0.91
ALogP
6
HBA
3
HBD
119.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O5S2
MW 407.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.35 7.34 45.0 2
P2X purinoceptor 4
CHEMBL2104
 IC50 5.98 5.98 1054.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 45.0 nM 7.35 Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 7 IC50 = 47.0 nM 7.33 Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 4 IC50 = 1054.0 nM 5.98 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