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Compound Detail

CHEMBL3732490

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COc1cc(OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3732490
Phase Preclinical
Structure Type MOL
InChI Key KRDDTIMFUUMXBL-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.80
ALogP
8
HBA
0
HBD
71.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O4S
MW 407.45
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

IC50 7 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 IC50 8.38 7.3667 4.2 6
Plasma
CHEMBL613424
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2240.97 ng.hr.mL-1 Rattus norvegicus
CL 3.7 mL.min-1.kg-1 Rattus norvegicus
F 27.0 % Rattus norvegicus
T1/2 12.0 hr Rattus norvegicus
T1/2 0.6667 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Homo sapiens
T1/2 0.6667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 IC50 = 4.2 nM 8.38 Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed... 31246024
Proteinase-activated receptor 4 IC50 = 4.2 nM 8.38 Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed... 35729784
Proteinase-activated receptor 4 IC50 = 15.08 nM 7.82 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -
Proteinase-activated receptor 4 IC50 = 15.1 nM 7.82 FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the ac... -
Proteinase-activated receptor 4 IC50 = 1000.0 nM 6.0 Antagonist activity at PAR4 in human washed platelets assessed as inhibition of ... 31246024
Proteinase-activated receptor 4 IC50 = 1600.0 nM 5.8 Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition... 31246024
Plasma IC50 = 1600.0 nM 5.8 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ga... 35729784

Literature References

PubMed DOI Target Context # Activities
31246024 10.1021/acs.jmedchem.9b00186 ADMET 7
35729784 10.1021/acs.jmedchem.2c00359 ADMET 4
31246024 10.1021/acs.jmedchem.9b00186 Proteinase-activated receptor 4 3
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