Compound Detail

CHEMBL270605

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O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL270605
Phase	Preclinical
Structure Type	MOL
InChI Key	YCXUFEOBLVZNAP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

329.3

MW (Da)

2.94

ALogP

HBA

HBD

102.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H11N3O4S
MW	329.34
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-2.00

Activity Summary

IC50 11 meas. best 5.57

EC50 5 meas. best 5.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.57	5.3575	2671.0	4
Ferroportin CHEMBL3392948	IC50	5.54	5.54	2900.0	1
Transcription factor p65 CHEMBL5533	IC50	5.5	5.5	3200.0	1
MDM2-MDMX CHEMBL4106123	IC50	5.43	5.43	3730.0	1
Unchecked CHEMBL612545	EC50	5.12	4.9667	7670.0	3
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.11	5.11	7700.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.11	5.11	7840.0	1
NF-kappa-B inhibitor alpha CHEMBL2898	EC50	4.96	4.94	11000.0	2
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.86	4.86	13900.0	1
Beta-glucuronidase CHEMBL4082	IC50	4.74	4.74	18200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2671.0	nM	5.57	PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact...	-
Ferroportin	IC50	=	2900.0	nM	5.54	Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ...	-
Transcription factor p65	IC50	=	3200.0	nM	5.5	Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear tran...	18024113
Unchecked	IC50	=	3200.0	nM	5.5	Inhibition of NF-kappaB activation	19726185
MDM2-MDMX	IC50	=	3730.0	nM	5.43	PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact...	-
Unchecked	IC50	=	4370.0	nM	5.36	PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact...	-
Unchecked	EC50	=	7670.0	nM	5.12	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Kappa-type opioid receptor	IC50	=	7840.0	nM	5.11	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	7700.0	nM	5.11	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e...	18024113
NF-kappa-B inhibitor alpha	EC50	=	11000.0	nM	4.96	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em...	18024113
Unchecked	EC50	=	11634.0	nM	4.93	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
NF-kappa-B inhibitor alpha	EC50	=	12000.0	nM	4.92	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio...	18024113
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	13900.0	nM	4.86	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	EC50	=	14059.0	nM	4.85	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Beta-glucuronidase	IC50	=	18200.0	nM	4.74	Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro...	28865280

Literature References

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
28865280	10.1016/j.ejmech.2017.08.052	Beta-glucuronidase	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