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Compound Detail

CHEMBL4867779

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COCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O

Basic Information

ChEMBL ID CHEMBL4867779
Phase Preclinical
Structure Type MOL
InChI Key QXJFKJUKGPGXEI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
4.25
ALogP
7
HBA
0
HBD
66.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN3O3S
MW 401.88
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4879420
IC50 6.0 6.0 1000.0 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