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Compound Detail

CHEMBL256042

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Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256042
Phase Preclinical
Structure Type MOL
InChI Key RDTYRMMBLYMRPW-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.25
ALogP
5
HBA
1
HBD
102.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O4S
MW 343.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.07

Activity Summary

EC50 6 meas. best 6.2
IC50 5 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.2 6.2 632.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.15 6.15 707.0 1
Transcription factor p65
CHEMBL5533
 IC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.45 2100.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.26 5.26 5550.0 1
NF-kappa-B inhibitor alpha
CHEMBL2898
 EC50 5.17 5.085 6800.0 2
Unchecked
CHEMBL612545
 EC50 5.14 5.14 7170.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.08 5.08 8215.0 1
Streptococcus
CHEMBL612313
 EC50 4.76 4.76 17350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 632.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 707.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
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
Kappa-type opioid receptor IC50 = 5550.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked IC50 = 6000.0 nM 5.22 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
Unchecked EC50 = 7170.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Type-1 angiotensin II receptor IC50 = 8215.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
NF-kappa-B inhibitor alpha EC50 = 10000.0 nM 5.0 Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio... 18024113
Streptococcus EC50 = 17350.0 nM 4.76 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

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
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