Compound Detail

CHEMBL153334

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CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL153334
Phase	Preclinical
Structure Type	MOL
InChI Key	YFSVEQAACJQEOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

2.66

ALogP

HBA

HBD

108.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL4471	Ki	5.92	5.92	1200.0	1
Serine protease 1 CHEMBL3769	Ki	4.85	4.85	14000.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.25	4.25	56000.0	1
Coagulation factor X CHEMBL3656	Ki	4.19	4.19	64000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	1200.0	nM	5.92	Inhibitory activity against bovine thrombin expressed as dissociation constant	9876114
Serine protease 1	Ki	=	14000.0	nM	4.85	Inhibitory activity against bovine trypsin expressed as dissociation constant	9876114
Urokinase-type plasminogen activator	Ki	=	56000.0	nM	4.25	Inhibitory activity against human urokinase plasminogen activator expressed as d...	9876114
Coagulation factor X	Ki	=	64000.0	nM	4.19	Inhibitory activity against bovine coagulation factor X expressed as dissociatio...	9876114

PubMed	DOI	Target Context	# Activities
9876114	10.1021/jm981068g	Serine protease 1	1
9876114	10.1021/jm981068g	Coagulation factor X	1
9876114	10.1021/jm981068g	Prothrombin	1
9876114	10.1021/jm981068g	Urokinase-type plasminogen activator	1

Data from ChEMBL 36 via Core Engine