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Compound Detail

CHEMBL4870778

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COCc1cc2cc(C)cc(-c3nn4cc(C)nc4s3)c2o1

Basic Information

ChEMBL ID CHEMBL4870778
Phase Preclinical
Structure Type MOL
InChI Key DPYVWLUNTGRINZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.97
ALogP
6
HBA
0
HBD
52.6
PSA (Ų)
0.57
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 C16H15N3O2S
MW 313.38
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4879420
IC50 5.32 5.32 4820.0 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 1

Data from ChEMBL 36 via Core Engine