Compound Detail

CHEMBL269942

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COc1cc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c2ncccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL269942
Phase	Preclinical
Structure Type	MOL
InChI Key	RPEDBQBZXNEPMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

3.26

ALogP

HBA

HBD

111.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.68

EC50 2 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcription factor p65 CHEMBL5533	IC50	5.68	5.68	2100.0	1
Unchecked CHEMBL612545	IC50	5.68	5.54	2100.0	2
NF-kappa-B inhibitor alpha CHEMBL2898	EC50	5.17	5.145	6800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcription factor p65	IC50	=	2100.0	nM	5.68	Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear tran...	18024113
Unchecked	IC50	=	2100.0	nM	5.68	Inhibition of NF-kappaB activation	19726185
Unchecked	IC50	=	4000.0	nM	5.4	Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e...	18024113
NF-kappa-B inhibitor alpha	EC50	=	6800.0	nM	5.17	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em...	18024113
NF-kappa-B inhibitor alpha	EC50	=	7600.0	nM	5.12	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio...	18024113

PubMed	DOI	Target Context	# Activities
18024113	10.1016/j.bmcl.2007.10.100	NF-kappa-B inhibitor alpha	3
18024113	10.1016/j.bmcl.2007.10.100	Transcription factor p65	2
18024113	10.1016/j.bmcl.2007.10.100	Unchecked	1
18024113	10.1016/j.bmcl.2007.10.100	NON-PROTEIN TARGET	1
19726185	10.1016/j.bmcl.2009.08.021	Unchecked	1

Data from ChEMBL 36 via Core Engine