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Compound Detail

CHEMBL3213606

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Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3213606
Phase Preclinical
Structure Type MOL
InChI Key LZMROFSRZSBXSW-LSCVHKIXSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
1.90
ALogP
7
HBA
2
HBD
123.3
PSA (Ų)
0.49
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 C17H15N3O6
MW 357.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 5.52
EC50 4 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.82 5.82 1522.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.56 5.56 2740.0 1
Streptococcus
CHEMBL612313
 EC50 5.55 5.55 2792.0 1
Aminopeptidase N
CHEMBL4117
 IC50 5.52 5.52 3050.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.84 4.84 14500.0 1
Unchecked
CHEMBL612545
 EC50 4.84 4.84 14340.0 1
Caspase-3
CHEMBL2334
 IC50 4.75 4.75 17600.0 1
Unchecked
CHEMBL612545
 IC50 4.63 4.48 23262.0 3
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.55 4.55 28400.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.38 4.38 42100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1522.0 nM 5.82 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 2792.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Aminopeptidase N IC50 = 3050.0 nM 5.52 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Unchecked EC50 = 14340.0 nM 4.84 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Sentrin-specific protease 7 IC50 = 14500.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 17600.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Unchecked IC50 = 23262.0 nM 4.63 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Sentrin-specific protease 6 IC50 = 28400.0 nM 4.55 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 30270.0 nM 4.52 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Sentrin-specific protease 8 IC50 = 42100.0 nM 4.38 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 50740.0 nM 4.29 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine