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Compound Detail

CHEMBL482116

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Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482116
Phase Preclinical
Structure Type MOL
InChI Key LJGPYHAVJULZAE-RIYZIHGNSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.73
ALogP
5
HBA
1
HBD
84.6
PSA (Ų)
0.53
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 C13H11N3O3S
MW 289.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.50

Activity Summary

EC50 9 meas. best 6.52
IC50 5 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 6.52 6.52 300.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 6.49 6.49 324.0 1
Unchecked
CHEMBL612545
 EC50 6.14 5.5075 720.0 4
Unchecked
CHEMBL612545
 IC50 5.9 5.5467 1260.0 3
Leishmania donovani
CHEMBL367
 IC50 5.35 5.35 4490.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.29 5.29 5158.0 1
Streptokinase A
CHEMBL1293228
 EC50 4.85 4.85 14047.0 1
Streptococcus
CHEMBL612313
 EC50 4.84 4.84 14320.0 1
Estrogen receptor
CHEMBL206
 IC50 4.67 4.67 21142.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Heat shock factor protein 1 EC50 = 324.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 1260.0 nM 5.9 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 3050.0 nM 5.52 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 3497.0 nM 5.46 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 4210.0 nM 5.38 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 4360.0 nM 5.36 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Leishmania donovani IC50 = 4490.0 nM 5.35 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 18571927
Streptococcus sp. 'group A' EC50 = 5158.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 12260.0 nM 4.91 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Streptokinase A EC50 = 14047.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 14320.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Estrogen receptor IC50 = 21142.53 nM 4.67 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Literature References

PubMed DOI Target Context # Activities
18571927 10.1016/j.bmc.2008.05.076 Leishmania donovani 2

Data from ChEMBL 36 via Core Engine