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Compound Detail

CHEMBL1496534

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Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1496534
Phase Preclinical
Structure Type MOL
InChI Key KLKDJCSOJQMCRI-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.02
ALogP
7
HBA
0
HBD
122.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O6S
MW 415.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

EC50 9 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.26 6.26 547.0 1
Unchecked
CHEMBL612545
 EC50 6.11 5.8875 772.0 4
Streptokinase A
CHEMBL1293228
 EC50 5.3 5.295 5039.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.16 5.16 6916.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.0 5.0 10089.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 547.0 nM 6.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 772.0 nM 6.11 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 778.0 nM 6.11 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 979.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 4757.0 nM 5.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Streptokinase A EC50 = 5039.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 5081.0 nM 5.29 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus sp. 'group A' EC50 = 6916.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Heat shock factor protein 1 EC50 = 10089.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -

Data from ChEMBL 36 via Core Engine