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Compound Detail

CHEMBL3717956

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COc1cc(OCc2csc(-c3ccncc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717956
Phase Preclinical
Structure Type MOL
InChI Key OLKUSWOEHSSOHD-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.32
ALogP
11
HBA
0
HBD
96.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17N5O4S2
MW 491.55
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

EC50 8 meas. best 9.49
IC50 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 EC50 9.49 9.21 0.3 8
Prothrombin
CHEMBL204
 IC50 8.8 8.67 1.6 2
Proteinase-activated receptor 4
CHEMBL4691
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 EC50 = 0.32 nM 9.49 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -
Proteinase-activated receptor 4 EC50 = 0.32 nM 9.49 FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... -
Proteinase-activated receptor 4 EC50 = 0.32 nM 9.49 PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... -
Proteinase-activated receptor 4 EC50 = 0.51 nM 9.29 FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... -
Proteinase-activated receptor 4 EC50 = 0.51 nM 9.29 PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... -
Proteinase-activated receptor 4 EC50 = 0.51 nM 9.29 FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... -
Proteinase-activated receptor 4 EC50 = 1.6 nM 8.8 PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... -
Proteinase-activated receptor 4 IC50 = 1.6 nM 8.8 Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... -
Prothrombin IC50 = 1.6 nM 8.8 Platelet Aggregation (PRP) Assay : The ability of the compounds of the current i... -
Proteinase-activated receptor 4 EC50 = 2.9 nM 8.54 PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... -
Prothrombin IC50 = 2.9 nM 8.54 Platelet Aggregation (PRP) Assay : The ability of the compounds of the current i... -

Data from ChEMBL 36 via Core Engine