Compound Detail

CHEMBL3277927

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Cl.N=C(N)c1cccc(COc2cccc3c(OCc4cccc(C(=N)N)c4)cccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3277927
Phase	Preclinical
Structure Type	MOL
InChI Key	SQBVVHQJRVILBQ-UHFFFAOYSA-N
Parent Compound	CHEMBL3304937
Active Moiety	CHEMBL3304937

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.57

ALogP

HBA

HBD

118.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.38

IC50 1 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.38	6.38	420.0	1
Glandular kallikrein CHEMBL3243909	Ki	5.66	5.66	2200.0	1
Prothrombin CHEMBL4471	Ki	5.54	5.54	2900.0	1
Prothrombin CHEMBL204	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	420.0	nM	6.38	Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins	1271404
Glandular kallikrein	Ki	=	2200.0	nM	5.66	Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to ...	1271404
Prothrombin	Ki	=	2900.0	nM	5.54	Inhibition of amidase activity of bovine thrombin using BANA as substrate after ...	1271404
Prothrombin	IC50	=	20000.0	nM	4.7	Inhibition of human thrombin-mediated blood clotting formation in presence of hu...	1271404

PubMed	DOI	Target Context	# Activities
1271404	10.1021/jm00227a011	Unchecked	4
1271404	10.1021/jm00227a011	Prothrombin	2
1271404	10.1021/jm00227a011	Plasma	2
1271404	10.1021/jm00227a011	Glandular kallikrein	1

Data from ChEMBL 36 via Core Engine