Compound Detail

CHEMBL556044

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Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL556044
Phase	Preclinical
Structure Type	MOL
InChI Key	LKCJEANDZCPBHS-UHFFFAOYSA-N
Parent Compound	CHEMBL1196178
Active Moiety	CHEMBL1196178

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.4

MW (Da)

4.49

ALogP

HBA

HBD

96.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane-A synthase CHEMBL1835	IC50	7.4	7.4	40.0	1
Homo sapiens CHEMBL372	IC50	7.1	6.35	80.0	2
Oryctolagus cuniculus CHEMBL374	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane-A synthase	IC50	=	40.0	nM	7.4	Inhibitory activity against human Thromboxane A2 synthase	1447736
Homo sapiens	IC50	=	80.0	nM	7.1	Inhibitory activity against U-46,619-induced aggregation of washed human platele...	1447736
Oryctolagus cuniculus	IC50	=	1000.0	nM	6.0	Antagonist activity against contraction of rabbit aortic strips	1447736
Homo sapiens	IC50	=	2500.0	nM	5.6	Antagonist activity against U-46,619-induced aggregation of platelet rich plasma...	1447736

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

Data from ChEMBL 36 via Core Engine