Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3728620

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3728620
Phase Preclinical
Structure Type MOL
InChI Key LFOIDLOIBZFWDO-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
17
PK Parameters
11
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
6.38
ALogP
9
HBA
0
HBD
80.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N3O5S
MW 513.58
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 8.62
Kd 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 Kd 8.85 8.685 1.4 2
Proteinase-activated receptor 4
CHEMBL4691
 IC50 8.62 8.2557 2.4 7
Plasma
CHEMBL613424
 IC50 7.6 7.6 25.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 338.96 ng.hr.mL-1 Rattus norvegicus
CL 5.2 mL.min-1.kg-1 Macaca mulatta
CL 1.6 mL.min-1.kg-1 Canis lupus familiaris
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
F 11.0 % Macaca mulatta
F 26.0 % Canis lupus familiaris
F 11.0 % Rattus norvegicus
T1/2 6.2 hr Macaca mulatta
T1/2 7.0 hr Canis lupus familiaris
T1/2 0.8 hr Macaca mulatta
T1/2 1.667 hr Canis lupus familiaris
T1/2 2.0 hr Mus musculus
T1/2 6.9 hr Rattus norvegicus
T1/2 0.3333 hr Rattus norvegicus
T1/2 1.433 hr Homo sapiens
T1/2 1.433 hr Homo sapiens
T1/2 0.3333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 Kd = 1.4 nM 8.85 Displacement of [3H]BMS-986120 from His-tagged human PAR4 expressed in HEK293 ce... 31246024
Proteinase-activated receptor 4 IC50 = 2.42 nM 8.62 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -
Proteinase-activated receptor 4 IC50 = 2.4 nM 8.62 Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed... 31246024
Proteinase-activated receptor 4 IC50 = 2.4 nM 8.62 Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed... 35729784
Proteinase-activated receptor 4 IC50 = 2.42 nM 8.62 FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the ac... -
Proteinase-activated receptor 4 Kd = 3.0 nM 8.52 Displacement of [3H]BMS-986120 from His-tagged human PAR4 expressed in HEK293 ce... 31246024
Proteinase-activated receptor 4 IC50 = 8.0 nM 8.1 Antagonist activity at PAR4 in human washed platelets assessed as inhibition of ... 31246024
Proteinase-activated receptor 4 IC50 = 24.74 nM 7.61 Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... -
Proteinase-activated receptor 4 IC50 = 25.0 nM 7.6 Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition... 31246024
Plasma IC50 = 25.0 nM 7.6 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 22
31246024 10.1021/acs.jmedchem.9b00186 Proteinase-activated receptor 4 7
31246024 10.1021/acs.jmedchem.9b00186 Proteinase-activated receptor 1 4
31246024 10.1021/acs.jmedchem.9b00186 Cynomolgus monkey 4
35729784 10.1021/acs.jmedchem.2c00359 ADMET 4
31246024 10.1021/acs.jmedchem.9b00186 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31246024 10.1021/acs.jmedchem.9b00186 Nuclear receptor subfamily 1 group I member 2 1
31246024 10.1021/acs.jmedchem.9b00186 Cytochrome P450 1
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