Compound Detail

CHEMBL557427

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Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557427
Phase	Preclinical
Structure Type	MOL
InChI Key	TUVTYRXODIEMQN-UHFFFAOYSA-N
Parent Compound	CHEMBL1196572
Active Moiety	CHEMBL1196572

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.5

MW (Da)

3.18

ALogP

HBA

HBD

96.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	8.4	6.8933	4.0	3
Thromboxane-A synthase CHEMBL1835	IC50	6.68	6.68	210.0	1
Oryctolagus cuniculus CHEMBL374	IC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	4.0	nM	8.4	Inhibitory activity against U-46,619-induced aggregation of washed human platele...	1447736
Thromboxane-A synthase	IC50	=	210.0	nM	6.68	Inhibitory activity against human Thromboxane A2 synthase	1447736
Homo sapiens	IC50	=	250.0	nM	6.6	Inhibitory activity against U-46,619-induced aggregation of washed human platele...	1447736
Oryctolagus cuniculus	IC50	=	400.0	nM	6.4	Antagonist activity against contraction of rabbit aortic strips	1447736
Homo sapiens	IC50	=	2100.0	nM	5.68	Antagonist activity against U-46,619-induced aggregation of platelet rich plasma...	1447736

PubMed	DOI	Target Context	# Activities
1447736	10.1021/jm00101a013	Homo sapiens	3
1447736	10.1021/jm00101a013	Thromboxane-A synthase	2
1447736	10.1021/jm00101a013	Oryctolagus cuniculus	2
1447736	10.1021/jm00101a013	Unchecked	1

Data from ChEMBL 36 via Core Engine