Compound Detail

CHEMBL3343301

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CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3343301
Phase	Preclinical
Structure Type	MOL
InChI Key	OSTBNMJDSAVEFJ-JFJWUYLVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

696.2

MW (Da)

3.28

ALogP

HBA

HBD

176.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.05

IC50 2 meas. best 6.52

EC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	10.05	9.555	0.1	2
Prothrombin CHEMBL4471	Ki	10.02	8.51	0.1	2
Plasma CHEMBL613424	EC50	6.52	6.52	300.0	1
Plasma CHEMBL613424	IC50	6.52	5.995	300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.09	nM	10.05	Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic...	25268757
Prothrombin	Ki	=	0.096	nM	10.02	Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic...	25268757
Coagulation factor X	Ki	=	0.87	nM	9.06	Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic...	25268757
Prothrombin	Ki	=	100.0	nM	7.0	Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic...	25268757
Plasma	EC50	=	300.0	nM	6.52	Profibrinolytic activity in tissue factor-induced human plasma exposed to exogen...	25268757
Plasma	IC50	=	300.0	nM	6.52	Anticoagulant activity in recombinant tissue factor and procoagulant phospholipi...	25268757
Plasma	IC50	=	3400.0	nM	5.47	Anticoagulant activity in recombinant tissue factor and procoagulant phospholipi...	25268757

PubMed	DOI	Target Context	# Activities
25268757	10.1021/jm5010754	Plasma	6
25268757	10.1021/jm5010754	No relevant target	3
25268757	10.1021/jm5010754	Prothrombin	2
25268757	10.1021/jm5010754	Coagulation factor X	2

Data from ChEMBL 36 via Core Engine