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Compound Detail

CHEMBL3715848

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COc1cc(OCc2csc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715848
Phase Preclinical
Structure Type MOL
InChI Key RROGCGMHOWNSLD-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
5.92
ALogP
10
HBA
0
HBD
83.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N4O4S2
MW 490.57
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 7 meas. best 10.64
EC50 5 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 IC50 10.64 9.1975 0.0 4
Proteinase-activated receptor 4
CHEMBL4691
 EC50 9.49 9.258 0.3 5
Prothrombin
CHEMBL204
 IC50 8.33 8.33 4.7 1
Plasma
CHEMBL613424
 IC50 8.33 8.33 4.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3924.56 ng.hr.mL-1 Rattus norvegicus
Fu 0.001 - Homo sapiens
Fu 0.001 - Rattus norvegicus
T1/2 1.333 hr Homo sapiens
T1/2 1.217 hr Rattus norvegicus
T1/2 52.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 IC50 = 0.0229 nM 10.64 Antagonist activity at PAR4 (unknown origin) assessed as inhibition of gamma-thr... 27777004
Proteinase-activated receptor 4 IC50 = 0.3 nM 9.52 Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed... 35729784
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 = 0.32 nM 9.49 FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... -
Proteinase-activated receptor 4 EC50 = 4.7 nM 8.33 PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... -
Proteinase-activated receptor 4 IC50 = 4.7 nM 8.33 Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... -
Plasma IC50 = 4.7 nM 8.33 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ga... 35729784
Prothrombin IC50 = 4.7 nM 8.33 Platelet Aggregation (PRP) Assay : The ability of the compounds of the current i... -
Proteinase-activated receptor 4 IC50 = 5.0 nM 8.3 Antagonist activity against PAR4 in washed human platelets assessed as inhibitio... -

Literature References

PubMed DOI Target Context # Activities
35729784 10.1021/acs.jmedchem.2c00359 ADMET 5
27777004 10.1016/j.bmcl.2016.10.020 ADMET 2
27777004 10.1016/j.bmcl.2016.10.020 Proteinase-activated receptor 4 2
35729784 10.1021/acs.jmedchem.2c00359 Proteinase-activated receptor 4 1
35729784 10.1021/acs.jmedchem.2c00359 Plasma 1
35729784 10.1021/acs.jmedchem.2c00359 Unchecked 1

Data from ChEMBL 36 via Core Engine