Compound Detail

CHEMBL356487

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N=C(N)c1ccc2[nH]c(CCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL356487
Phase	Preclinical
Structure Type	MOL
InChI Key	KIYLEUCIWFUYOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

1.79

ALogP

HBA

HBD

157.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.33	5.33	4680.0	1
Prothrombin CHEMBL4471	Ki	4.94	4.94	11600.0	1
Glandular kallikrein CHEMBL3243909	Ki	4.44	4.44	36500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	4680.0	nM	5.33	Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg...	671460
Prothrombin	Ki	=	11600.0	nM	4.94	Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar...	671460
Glandular kallikrein	Ki	=	36500.0	nM	4.44	Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N...	671460

PubMed	DOI	Target Context	# Activities
8691476	10.1021/jm9507946	Nucleic Acid	5
8510102	10.1021/jm00064a008	Nucleic Acid	4
671460	10.1021/jm00205a005	Plasma	3
7490723	10.1021/jm00024a001	Pneumocystis carinii	2
8510102	10.1021/jm00064a008	Calf thymus DNA	1
671460	10.1021/jm00205a005	Unchecked	1
671460	10.1021/jm00205a005	Prothrombin	1
671460	10.1021/jm00205a005	Glandular kallikrein	1

Data from ChEMBL 36 via Core Engine