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Compound Detail

CHEMBL3718360

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COc1cc(OCc2csc(-c3ccc(C(=O)N4CCCC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718360
Phase Preclinical
Structure Type MOL
InChI Key GFCCZFCZIXBOIU-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

587.7
MW (Da)
6.16
ALogP
11
HBA
0
HBD
104.2
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N5O5S2
MW 587.68
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.40

Activity Summary

EC50 4 meas. best 9.2
IC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 IC50 9.22 8.97 0.6 2
Proteinase-activated receptor 4
CHEMBL4691
 EC50 9.2 9.08 0.6 4
Prothrombin
CHEMBL204
 IC50 8.72 8.72 1.9 1
Plasma
CHEMBL613424
 IC50 8.72 8.72 1.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1763.04 ng.hr.mL-1 Rattus norvegicus
T1/2 1.633 hr Homo sapiens
T1/2 0.6667 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 = 0.6 nM 9.22 Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed... 35729784
Proteinase-activated receptor 4 EC50 = 0.63 nM 9.2 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -
Proteinase-activated receptor 4 EC50 = 0.63 nM 9.2 FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... -
Proteinase-activated receptor 4 EC50 = 0.63 nM 9.2 PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... -
Proteinase-activated receptor 4 EC50 = 1.9 nM 8.72 PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... -
Proteinase-activated receptor 4 IC50 = 1.9 nM 8.72 Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... -
Plasma IC50 = 1.9 nM 8.72 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ga... 35729784
Prothrombin IC50 = 1.9 nM 8.72 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