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Compound Detail

CHEMBL4867321

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CCCCc1cc(-c2nc3c(Cl)cc(OC)cc3s2)c2ncn(C)c(=O)c2c1

Basic Information

ChEMBL ID CHEMBL4867321
Phase Preclinical
Structure Type MOL
InChI Key AHFCMLVAVNYJQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
5.21
ALogP
6
HBA
0
HBD
57.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O2S
MW 413.93
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4879420
IC50 5.86 5.86 1380.0 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