Compound Detail

CHEMBL3343299

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CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3343299
Phase	Preclinical
Structure Type	MOL
InChI Key	HZIGMEIOTOUNJJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.0

MW (Da)

5.69

ALogP

HBA

HBD

67.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.96

IC50 1 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	9.96	9.59	0.1	2
Prothrombin CHEMBL4471	Ki	7.75	6.355	18.0	2
Plasma CHEMBL613424	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.11	nM	9.96	Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic...	25268757
Coagulation factor X	Ki	=	0.6	nM	9.22	Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic...	25268757
Prothrombin	Ki	=	18.0	nM	7.75	Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic...	25268757
Plasma	IC50	=	10000.0	nM	5.0	Anticoagulant activity in recombinant tissue factor and procoagulant phospholipi...	25268757
Prothrombin	Ki	=	11000.0	nM	4.96	Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic...	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