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Compound Detail

CHEMBL3718225

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COc1cc(OCc2csc(CN(C)C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718225
Phase Preclinical
Structure Type MOL
InChI Key FXEJGBIMFXHQGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.32
ALogP
11
HBA
0
HBD
87.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O4S2
MW 471.56
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

EC50 1 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 EC50 9.68 9.68 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 EC50 = 0.21 nM 9.68 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -

Data from ChEMBL 36 via Core Engine