Compound Detail

CHEMBL352923

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N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL352923
Phase	Preclinical
Structure Type	MOL
InChI Key	SPCBWDMYJMBYDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

3.14

ALogP

HBA

HBD

99.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glandular kallikrein CHEMBL3243909	Ki	6.14	6.14	730.0	2
Unchecked CHEMBL612545	Ki	5.41	5.41	3940.0	1
Prothrombin CHEMBL4471	Ki	5.12	5.12	7680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glandular kallikrein	Ki	=	730.0	nM	6.14	Competitive reversible inhibition of porcine pancreatic kallikrein using N-benzo...	671460
Glandular kallikrein	Ki	=	730.0	nM	6.14	Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N...	671460
Unchecked	Ki	=	3940.0	nM	5.41	Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg...	671460
Prothrombin	Ki	=	7680.0	nM	5.12	Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar...	671460

PubMed	DOI	Target Context	# Activities
671460	10.1021/jm00205a005	Plasma	3
19635954	10.1128/aac.01709-08	Bacillus anthracis	2
671460	10.1021/jm00205a005	Glandular kallikrein	2
6157024	10.1021/jm00181a016	Gag-Pol polyprotein	1
671460	10.1021/jm00205a005	Unchecked	1
671460	10.1021/jm00205a005	Prothrombin	1

Data from ChEMBL 36 via Core Engine