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Compound Detail

CHEMBL1890591

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O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1890591
Phase Preclinical
Structure Type MOL
InChI Key RYUIJABLQNRBRV-ZVBGSRNCSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.88
ALogP
9
HBA
2
HBD
131.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N7O3
MW 375.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.03

Activity Summary

IC50 7 meas. best 5.85
EC50 6 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.13 6.13 742.0 1
Streptococcus
CHEMBL612313
 EC50 5.99 5.99 1013.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.99 5.99 1024.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.85 5.78 1400.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.83 5.72 1490.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.81 5.38 1540.0 2
Caspase-3
CHEMBL2334
 IC50 5.36 5.36 4420.0 1
Unchecked
CHEMBL612545
 EC50 5.29 4.9533 5099.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 742.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 1013.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptococcus sp. 'group A' EC50 = 1024.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Sentrin-specific protease 7 IC50 = 1400.0 nM 5.85 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1490.0 nM 5.83 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 1940.0 nM 5.71 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 2440.0 nM 5.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 4420.0 nM 5.36 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Unchecked EC50 = 5099.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Sentrin-specific protease 6 IC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 11371.0 nM 4.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 23550.0 nM 4.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine