Compound Detail

CHEMBL547724

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Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL547724
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRKQZKKKWPVCES-UHFFFAOYSA-N
Parent Compound	CHEMBL548400
Active Moiety	CHEMBL548400

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.2

MW (Da)

4.62

ALogP

HBA

HBD

118.2

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glandular kallikrein CHEMBL3243909	Ki	7.51	7.51	31.0	1
Unchecked CHEMBL612545	Ki	6.17	6.17	670.0	1
Prothrombin CHEMBL4471	Ki	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glandular kallikrein	Ki	=	31.0	nM	7.51	Inhibition of porcine pancreatic kallikrein using BPPANA as substrate after 15 t...	1271404
Unchecked	Ki	=	670.0	nM	6.17	Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins	1271404
Prothrombin	Ki	=	1200.0	nM	5.92	Inhibition of amidase activity of bovine thrombin using BANA as substrate after ...	1271404

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
1271404	10.1021/jm00227a011	Unchecked	4
1271404	10.1021/jm00227a011	Plasma	3
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1
1271404	10.1021/jm00227a011	Prothrombin	1
1271404	10.1021/jm00227a011	Glandular kallikrein	1

Data from ChEMBL 36 via Core Engine