Compound Detail

CHEMBL257286

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O=S(=O)(Nc1cccc2cccnc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257286
Phase	Preclinical
Structure Type	MOL
InChI Key	FEBBZFJWAMUFPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

284.3

MW (Da)

3.04

ALogP

HBA

HBD

59.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H12N2O2S
MW	284.34
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-1.71

Activity Summary

IC50 19 meas. best 6.05

EC50 10 meas. best 6.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.24	5.1833	572.0	3
Jurkat CHEMBL397	IC50	6.05	6.05	890.0	1
Unchecked CHEMBL612545	IC50	5.85	5.246	1400.0	5
HEK293 CHEMBL614818	IC50	5.74	5.145	1832.0	4
Type-1 angiotensin II receptor CHEMBL227	IC50	5.56	5.56	2747.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.49	5.49	3265.0	1
Unchecked CHEMBL612545	EC50	5.38	4.925	4180.0	2
Streptokinase A CHEMBL1293228	EC50	5.36	5.36	4393.0	1
Ferroportin CHEMBL3392948	IC50	5.34	5.34	4590.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.15	4.915	7080.0	2
Lactoylglutathione lyase CHEMBL2424	IC50	5.07	5.07	8500.0	1
Streptococcus CHEMBL612313	EC50	4.91	4.91	12306.0	1
NF-kappa-B inhibitor alpha CHEMBL2898	EC50	4.77	4.735	17000.0	2
Methionine aminopeptidase 2 CHEMBL3922	IC50	4.4	4.4	39800.0	1
Methionine aminopeptidase 1 CHEMBL2474	IC50	4.35	4.35	44900.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.29	4.29	51900.0	1
Beta-glucuronidase CHEMBL4082	IC50	4.18	4.18	66400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	572.0	nM	6.24	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Jurkat	IC50	=	890.0	nM	6.05	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of both B-cell and T...	-
Unchecked	IC50	=	1400.0	nM	5.85	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell and T-cell...	-
HEK293	IC50	=	1832.0	nM	5.74	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	2082.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
HEK293	IC50	=	2737.5	nM	5.56	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Type-1 angiotensin II receptor	IC50	=	2747.0	nM	5.56	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Streptococcus sp. 'group A'	EC50	=	3265.0	nM	5.49	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	4180.0	nM	5.38	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Streptokinase A	EC50	=	4393.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Ferroportin	IC50	=	4590.0	nM	5.34	Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	7080.0	nM	5.15	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	8000.0	nM	5.1	Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e...	18024113
Lactoylglutathione lyase	IC50	=	8500.0	nM	5.07	Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) exp...	30628789
Unchecked	IC50	=	11000.0	nM	4.96	Inhibition of Escherichia coli MetAP	20621724
HEK293	IC50	=	11660.31	nM	4.93	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co...	-
Streptococcus	EC50	=	12306.0	nM	4.91	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
NF-kappa-B inhibitor alpha	EC50	=	17000.0	nM	4.77	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em...	18024113
BJ	EC50	=	17205.0	nM	4.76	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
NF-kappa-B inhibitor alpha	EC50	=	20000.0	nM	4.7	Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio...	18024113

Literature References

PubMed	DOI	Target Context	# Activities
20621724	10.1016/j.bmcl.2010.05.093	Unchecked	4
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
20621724	10.1016/j.bmcl.2010.05.093	Methionine aminopeptidase 1	2
20621724	10.1016/j.bmcl.2010.05.093	Methionine aminopeptidase 2	2
-	10.6019/CHEMBL4513161	Pseudomonas aeruginosa	2
-	10.6019/CHEMBL4513161	HEK293	1
-	10.6019/CHEMBL4513161	Erythrocyte	1
-	10.6019/CHEMBL4513161	Staphylococcus aureus	1
-	10.6019/CHEMBL4513161	Acinetobacter baumannii	1
-	10.6019/CHEMBL4513161	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4513161	Escherichia coli	1
-	10.6019/CHEMBL4513161	Cryptococcus neoformans	1
-	10.6019/CHEMBL4513161	Candida albicans	1
30628789	10.1021/acs.jmedchem.8b01868	Lactoylglutathione lyase	1
29269215	10.1016/j.bmcl.2017.12.028	Unchecked	1
29269215	10.1016/j.bmcl.2017.12.028	SUMO-activating enzyme	1
28865280	10.1016/j.ejmech.2017.08.052	Beta-glucuronidase	1
18024113	10.1016/j.bmcl.2007.10.100	NON-PROTEIN TARGET	1
18024113	10.1016/j.bmcl.2007.10.100	Unchecked	1

Data from ChEMBL 36 via Core Engine