Compound Detail

CHEMBL375009

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CCCCCCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL375009
Phase	Preclinical
Structure Type	MOL
InChI Key	FMWHRDANGJEKKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.9

MW (Da)

5.07

ALogP

HBA

HBD

108.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
J774.1 CHEMBL4296442	IC50	6.92	6.92	120.0	1
HEK293 CHEMBL614818	IC50	6.7	6.7	200.0	1
Unchecked CHEMBL612545	IC50	5.38	5.38	4200.0	1
Blood CHEMBL613416	IC50	5.23	4.9667	5920.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
J774.1	IC50	=	120.0	nM	6.92	Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto...	17256835
HEK293	IC50	=	200.0	nM	6.7	Inhibition of LPS-induced NF-kappaB production in HEK293 cells	17256835
Unchecked	IC50	=	4200.0	nM	5.38	Binding affinity to lipid A moiety of LPS in gram negative bacteria by fluoresce...	17256835
Blood	IC50	=	5920.0	nM	5.23	Inhibition of LPS-induced IL6 release in human whole blood	17256835
Blood	IC50	=	14200.0	nM	4.85	Inhibition of LPS-induced TNFalpha release in human whole blood	17256835
Blood	IC50	=	15100.0	nM	4.82	Inhibition of LPS-induced IL8 release in human whole blood	17256835

PubMed	DOI	Target Context	# Activities
17256835	10.1021/jm061198m	Blood	3
17256835	10.1021/jm061198m	Unchecked	2
17256835	10.1021/jm061198m	HEK293	1
17256835	10.1021/jm061198m	J774.1	1
17256835	10.1021/jm061198m	Mus musculus	1

Data from ChEMBL 36 via Core Engine