Compound Detail

CHEMBL2035493

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O=c1c2ccccc2sn1CCn1sc2ccccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2035493
Phase	Preclinical
Structure Type	MOL
InChI Key	VNBNGXLQOCVGDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

3.14

ALogP

HBA

HBD

44.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thioredoxin reductase 1, cytoplasmic CHEMBL6035	IC50	4.32	4.32	48090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thioredoxin reductase 1, cytoplasmic	IC50	=	48090.0	nM	4.32	Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by ...	22579620

PubMed	DOI	Target Context	# Activities
28159413	10.1016/j.bmcl.2017.01.027	Staphylococcus aureus	6
22579620	10.1016/j.bmc.2012.04.033	Thioredoxin reductase 1, cytoplasmic	2
28159413	10.1016/j.bmcl.2017.01.027	Escherichia coli	2
28159413	10.1016/j.bmcl.2017.01.027	Pseudomonas aeruginosa	2
28159413	10.1016/j.bmcl.2017.01.027	Klebsiella pneumoniae	2
28159413	10.1016/j.bmcl.2017.01.027	Candida albicans	2
28159413	10.1016/j.bmcl.2017.01.027	Cryptococcus neoformans	2
28159413	10.1016/j.bmcl.2017.01.027	Sporothrix schenckii	2
28159413	10.1016/j.bmcl.2017.01.027	Trichophyton mentagrophytes	2
28159413	10.1016/j.bmcl.2017.01.027	Aspergillus fumigatus	2
28159413	10.1016/j.bmcl.2017.01.027	Candida parapsilosis	2
28159413	10.1016/j.bmcl.2017.01.027	Plasmodium falciparum	1
28159413	10.1016/j.bmcl.2017.01.027	Vero C1008	1

Data from ChEMBL 36 via Core Engine