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Compound Detail

CHEMBL3718639

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COc1cc(OCc2csc(C3CCC(F)(F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718639
Phase Preclinical
Structure Type MOL
InChI Key WIJXQXSKKBTTEU-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
6.55
ALogP
10
HBA
0
HBD
83.9
PSA (Ų)
0.24
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 C24H22F2N4O4S2
MW 532.59
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.89

Activity Summary

EC50 4 meas. best 9.48
IC50 4 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 IC50 9.52 8.535 0.3 2
Proteinase-activated receptor 4
CHEMBL4691
 EC50 9.48 8.9975 0.3 4
Prothrombin
CHEMBL204
 IC50 7.55 7.55 28.0 1
Plasma
CHEMBL613424
 IC50 7.55 7.55 28.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 426.07 ng.hr.mL-1 Rattus norvegicus
T1/2 0.15 hr Homo sapiens
T1/2 0.3333 hr Rattus norvegicus
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 0.33 nM 9.48 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -
Proteinase-activated receptor 4 EC50 = 0.33 nM 9.48 FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... -
Proteinase-activated receptor 4 EC50 = 0.33 nM 9.48 PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... -
Proteinase-activated receptor 4 EC50 = 28.0 nM 7.55 PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... -
Proteinase-activated receptor 4 IC50 = 28.0 nM 7.55 Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... -
Plasma IC50 = 28.0 nM 7.55 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ga... 35729784
Prothrombin IC50 = 28.0 nM 7.55 Platelet Aggregation (PRP) Assay : The ability of the compounds of the current i... -

Literature References

PubMed DOI Target Context # Activities
35729784 10.1021/acs.jmedchem.2c00359 ADMET 5
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