Compound Detail

CHEMBL4590829

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C=Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4590829
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQNRUUVTMQPTKT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

4.67

ALogP

HBA

HBD

44.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	7.38	7.38	42.0	1
Platelet CHEMBL4296519	IC50	6.2	6.2	630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 1	IC50	=	42.0	nM	7.38	Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric ass...	30590258
Platelet	IC50	=	630.0	nM	6.2	Antiplatelet activity in human platelet rich plasma assessed as inhibition of ar...	30590258

PubMed	DOI	Target Context	# Activities
30590258	10.1016/j.ejmech.2018.12.029	NCI-H929	12
30590258	10.1016/j.ejmech.2018.12.029	RPMI-8226	11
30590258	10.1016/j.ejmech.2018.12.029	ADMET	6
30590258	10.1016/j.ejmech.2018.12.029	Prostaglandin G/H synthase 1	2
30590258	10.1016/j.ejmech.2018.12.029	Plasma	2
30590258	10.1016/j.ejmech.2018.12.029	Prostaglandin G/H synthase 2	1
30590258	10.1016/j.ejmech.2018.12.029	Unchecked	1
30590258	10.1016/j.ejmech.2018.12.029	Platelet	1
30590258	10.1016/j.ejmech.2018.12.029	Erythrocyte	1

Data from ChEMBL 36 via Core Engine