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Compound Detail

CHEMBL4866566

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Cc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1

Basic Information

ChEMBL ID CHEMBL4866566
Phase Preclinical
Structure Type MOL
InChI Key KJDIBANYLSOXJO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.24
ALogP
5
HBA
0
HBD
47.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3OS
MW 311.41
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
IC50 8.24 7.89 5.7 2
Proteinase-activated receptor 4
CHEMBL4879420
IC50 6.96 6.96 110.0 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 3
34391031 10.1016/j.ejmech.2021.113764 Proteinase-activated receptor 1 1
34391031 10.1016/j.ejmech.2021.113764 Proteinase-activated receptor 2 1

Data from ChEMBL 36 via Core Engine