Compound Detail

CHEMBL3277933

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Cl.N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)c3ccccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3277933
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGMXBKPMZNPXJG-UHFFFAOYSA-N
Parent Compound	CHEMBL563240
Active Moiety	CHEMBL563240

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 5.98

IC50 1 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glandular kallikrein CHEMBL3243909	Ki	5.98	5.98	1040.0	1
Unchecked CHEMBL612545	Ki	5.75	5.75	1800.0	1
Prothrombin CHEMBL4471	Ki	5.28	5.28	5200.0	1
Prothrombin CHEMBL204	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glandular kallikrein	Ki	=	1040.0	nM	5.98	Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to ...	1271404
Unchecked	Ki	=	1800.0	nM	5.75	Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins	1271404
Prothrombin	Ki	=	5200.0	nM	5.28	Inhibition of amidase activity of bovine thrombin using BANA as substrate after ...	1271404
Prothrombin	IC50	=	15000.0	nM	4.82	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	Plasma	3
1271404	10.1021/jm00227a011	Prothrombin	2
1271404	10.1021/jm00227a011	Glandular kallikrein	1

Data from ChEMBL 36 via Core Engine