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Compound Detail

CHEMBL4865655

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COCn1cnc2c(-c3nc4c(s3)CCCC4)cc(C)cc2c1=O

Basic Information

ChEMBL ID CHEMBL4865655
Phase Preclinical
Structure Type MOL
InChI Key XQORLZMWXVDZEY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.31
ALogP
6
HBA
0
HBD
57.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O2S
MW 341.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4879420
IC50 5.63 5.63 2320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
34391031 10.1016/j.ejmech.2021.113764 Proteinase-activated receptor 4 2

Data from ChEMBL 36 via Core Engine