Compound Detail

CHEMBL271669

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Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271669
Phase	Preclinical
Structure Type	MOL
InChI Key	KYPLTYNYSYVGGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.4

MW (Da)

3.32

ALogP

HBA

HBD

59.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.22

EC50 2 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NF-kappa-B inhibitor alpha CHEMBL2898	EC50	6.3	6.2	500.0	2
Transcription factor p65 CHEMBL5533	IC50	6.22	6.22	600.0	1
Unchecked CHEMBL612545	IC50	6.22	6.16	600.0	2
Ferroportin CHEMBL3392948	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NF-kappa-B inhibitor alpha	EC50	=	500.0	nM	6.3	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em...	18024113
Transcription factor p65	IC50	=	600.0	nM	6.22	Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear tran...	18024113
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of NF-kappaB activation	19726185
NF-kappa-B inhibitor alpha	EC50	=	800.0	nM	6.1	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio...	18024113
Unchecked	IC50	=	800.0	nM	6.1	Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e...	18024113
Ferroportin	IC50	=	3200.0	nM	5.5	Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ...	-

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