Compound Detail

CHEMBL1779106

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C/C(=N\NC(N)=S)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1779106
Phase	Preclinical
Structure Type	MOL
InChI Key	PJVHAJJEMJNPHN-WEVVVXLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

199.3

MW (Da)

1.31

ALogP

HBA

HBD

50.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.85

EC50 1 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosinase CHEMBL3318	IC50	5.85	5.85	1406.0	1
Procathepsin L CHEMBL3837	IC50	5.27	5.27	5330.0	1
B16 CHEMBL381	IC50	5.21	5.21	6100.0	1
SARS-CoV CHEMBL4303836	EC50	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosinase	IC50	=	1406.0	nM	5.85	Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate	31015905
Procathepsin L	IC50	=	5330.0	nM	5.27	Inhibition of recombinant Cathepsin L (unknown origin) using Z-Phe-Arg-AMC as su...	33486200
B16	IC50	=	6100.0	nM	5.21	Inhibition of alpha-MSH-induced melanin production in mouse B16 cells after 3 da...	21601449
SARS-CoV	EC50	=	6400.0	nM	5.19	Inhibition of SARS-COV pseudotyped virus infection in HEK293T cells assessed as ...	33486200

PubMed	DOI	Target Context	# Activities
21601449	10.1016/j.bmcl.2011.04.146	B16	2
31015905	10.1039/C9MD00005D	Tyrosinase	1
33486200	10.1016/j.ejmech.2021.113157	SARS-CoV	1
33486200	10.1016/j.ejmech.2021.113157	HEK-293T	1
33486200	10.1016/j.ejmech.2021.113157	Procathepsin L	1

Data from ChEMBL 36 via Core Engine