Compound Detail

CHEMBL63904

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O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL63904
Phase	Preclinical
Structure Type	MOL
InChI Key	KHAXNTUCMDVAPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.0

MW (Da)

4.13

ALogP

HBA

HBD

105.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.59

Kd 1 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Canis familiaris CHEMBL373	Kd	9.4	9.4	0.4	1
Thromboxane-A synthase CHEMBL1835	IC50	8.59	8.555	2.6	2
Homo sapiens CHEMBL372	IC50	7.89	7.4433	13.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Canis familiaris	Kd	=	0.3981	nM	9.4	Evaluated for contraction of dog saphenous vein	1447738
Thromboxane-A synthase	IC50	=	2.6	nM	8.59	In vitro inhibition of thromboxane synthetase in microsomal platelet preparation	8423593
Thromboxane-A synthase	IC50	=	3.0	nM	8.52	In vitro inhibition of Thromboxane A2 synthase	1447738
Homo sapiens	IC50	=	13.0	nM	7.89	In vitro inhibition of U 46619 induced aggregation of washed platelets	1447738
Homo sapiens	IC50	=	13.0	nM	7.89	Inhibition of U 46619-induced Aggregation of human Washed platelets	8423593
Homo sapiens	IC50	=	280.0	nM	6.55	Evaluated in vitro for the inhibition of U 46619 induced aggregation of platelet...	1447738

PubMed	DOI	Target Context	# Activities
1447738	10.1021/jm00101a015	Cavia porcellus	3
1447738	10.1021/jm00101a015	Homo sapiens	2
8423593	10.1021/jm00054a003	Homo sapiens	2
1447738	10.1021/jm00101a015	Thromboxane-A synthase	1
1447738	10.1021/jm00101a015	Canis familiaris	1
8423593	10.1021/jm00054a003	Thromboxane-A synthase	1
8423593	10.1021/jm00054a003	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine