Compound Detail

CHEMBL3277934

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Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4)c3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3277934
Phase	Preclinical
Structure Type	MOL
InChI Key	FFKCGSXLPKKZJA-UHFFFAOYSA-N
Parent Compound	CHEMBL3304666
Active Moiety	CHEMBL3304666

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

5.08

ALogP

HBA

HBD

118.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.24

IC50 1 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL4471	Ki	6.24	6.24	570.0	1
Prothrombin CHEMBL204	IC50	6.14	6.14	730.0	1
Unchecked CHEMBL612545	Ki	5.85	5.85	1400.0	1
Glandular kallikrein CHEMBL3243909	Ki	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	570.0	nM	6.24	Inhibition of amidase activity of bovine thrombin using BPVANA as substrate afte...	1271404
Prothrombin	IC50	=	730.0	nM	6.14	Inhibition of human thrombin-mediated blood clotting formation in presence of hu...	1271404
Unchecked	Ki	=	1400.0	nM	5.85	Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins	1271404
Glandular kallikrein	Ki	=	1600.0	nM	5.8	Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to ...	1271404

PubMed	DOI	Target Context	# Activities
1271404	10.1021/jm00227a011	Plasma	3
1271404	10.1021/jm00227a011	Prothrombin	2
1271404	10.1021/jm00227a011	Glandular kallikrein	1
1271404	10.1021/jm00227a011	Unchecked	1

Data from ChEMBL 36 via Core Engine