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Compound Detail

CHEMBL1514534

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COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1514534
Phase Preclinical
Structure Type MOL
InChI Key FVJVZKRVTOCVQA-DUXPYHPUSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

289.2
MW (Da)
2.80
ALogP
6
HBA
1
HBD
102.8
PSA (Ų)
0.39
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 C14H11NO6
MW 289.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.30

Activity Summary

EC50 8 meas. best 5.96
IC50 7 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 5.96 5.96 1095.0 1
Unchecked
CHEMBL612545
 IC50 5.73 5.106 1860.0 5
Unchecked
CHEMBL612545
 EC50 5.69 5.3 2041.0 3
Streptokinase A
CHEMBL1293228
 EC50 5.53 5.21 2978.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.51 5.51 3089.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.29 5.29 5160.0 1
Streptococcus
CHEMBL612313
 EC50 4.93 4.93 11814.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.22 4.22 60400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 1095.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 2041.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptokinase A EC50 = 2978.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3089.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 5190.0 nM 5.29 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 5160.0 nM 5.29 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 7490.0 nM 5.13 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 7592.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8158.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Streptococcus EC50 = 11814.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 12776.0 nM 4.89 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked IC50 = 14500.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 28500.0 nM 4.54 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 60400.0 nM 4.22 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -

Data from ChEMBL 36 via Core Engine