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Compound Detail

CHEMBL5831660

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COc1cc(OCc2cccc(OCc3ccccc3)c2)c2nc(-c3cn4nc(SC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5831660
Phase Preclinical
Structure Type MOL
InChI Key FJYMOPVKZCWXCT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
6.49
ALogP
10
HBA
0
HBD
83.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N4O4S2
MW 530.63
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 IC50 9.07 9.07 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 IC50 = 0.86 nM 9.07 FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the ac... -

Data from ChEMBL 36 via Core Engine