Compound Detail

CHEMBL3277918

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Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3277918
Phase	Preclinical
Structure Type	MOL
InChI Key	NJUFZVYTVXXRPN-UHFFFAOYSA-N
Parent Compound	CHEMBL365916
Active Moiety	CHEMBL365916

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.41

ALogP

HBA

HBD

118.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.89

IC50 1 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.89	5.89	1300.0	1
Prothrombin CHEMBL4471	Ki	5.47	5.47	3400.0	1
Glandular kallikrein CHEMBL3243909	Ki	4.94	4.94	11400.0	1
Prothrombin CHEMBL204	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1300.0	nM	5.89	Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins	1271404
Prothrombin	Ki	=	3400.0	nM	5.47	Inhibition of amidase activity of bovine thrombin using BANA as substrate after ...	1271404
Glandular kallikrein	Ki	=	11400.0	nM	4.94	Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to ...	1271404
Prothrombin	IC50	=	17000.0	nM	4.77	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	Rattus norvegicus	2
1271404	10.1021/jm00227a011	Glandular kallikrein	1

Data from ChEMBL 36 via Core Engine