Compound Detail

CHEMBL221243

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CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221243
Phase	Preclinical
Structure Type	MOL
InChI Key	AUNHLJHKKWJWDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.8

MW (Da)

3.50

ALogP

HBA

HBD

108.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	6.72	6.72	190.0	1
J774.1 CHEMBL4296442	IC50	6.41	6.41	390.0	1
Blood CHEMBL613416	IC50	4.92	4.7533	12100.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	190.0	nM	6.72	Inhibition of LPS-induced NF-kappaB production in HEK293 cells	17256835
J774.1	IC50	=	390.0	nM	6.41	Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto...	17256835
Blood	IC50	=	12100.0	nM	4.92	Inhibition of LPS-induced IL6 release in human whole blood	17256835
Blood	IC50	=	15300.0	nM	4.82	Inhibition of LPS-induced IL8 release in human whole blood	17256835
Blood	IC50	=	30100.0	nM	4.52	Inhibition of LPS-induced TNFalpha release in human whole blood	17256835

PubMed	DOI	Target Context	# Activities
17256835	10.1021/jm061198m	Blood	3
17256835	10.1021/jm061198m	HEK293	1
17256835	10.1021/jm061198m	J774.1	1
17256835	10.1021/jm061198m	Unchecked	1

Data from ChEMBL 36 via Core Engine