Compound Detail

CHEMBL326075

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O=C(O)COc1cccc(/C=C\c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL326075
Phase	Preclinical
Structure Type	MOL
InChI Key	VAAWPYUUSZKUEF-PFONDFGASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

5.64

ALogP

HBA

HBD

72.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.22

EC50 2 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	8.22	7.485	6.0	2
Platelet CHEMBL4296519	EC50	6.75	6.75	180.0	2
Unchecked CHEMBL612545	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	6.0	nM	8.22	Inhibitory concentration for displacing [3H]iloprost from human platelet membran...	7504734
Platelet	EC50	=	180.0	nM	6.75	Anti-platelet activity in human platelet-rich plasma assessed as inhibition of A...	21413808
Platelet	EC50	=	180.0	nM	6.75	Anti-platelet activity in human platelet-rich plasma assessed as inhibition of c...	21413808
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of ADP-induced human platelet aggregation.	1404230
Homo sapiens	IC50	=	180.0	nM	6.75	In vitro inhibition of 5.86 uM ADP-induced human platelet aggregation in platele...	7504734

PubMed	DOI	Target Context	# Activities
7504734	10.1021/jm00076a018	Homo sapiens	2
21413808	10.1021/jm1013693	Platelet	2
1404230	10.1021/jm00097a006	Unchecked	1

Data from ChEMBL 36 via Core Engine