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Compound Detail

CHEMBL1484332

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O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1484332
Phase Preclinical
Structure Type MOL
InChI Key PPWMMWQBJRDQFH-SOFGYWHQSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
2.45
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.54
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 C17H15N3O5
MW 341.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.21

Activity Summary

EC50 8 meas. best 6.82
IC50 3 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.82 6.82 153.0 1
Unchecked
CHEMBL612545
 EC50 6.3 5.5833 503.0 3
BJ
CHEMBL614358
 EC50 5.51 5.315 3070.0 4
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.35 5.345 4490.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.24 5.24 5810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 153.0 nM 6.82 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 503.0 nM 6.3 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 3070.0 nM 5.51 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 3956.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 4490.0 nM 5.35 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 4530.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 5059.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 5810.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
BJ EC50 = 6122.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7144.0 nM 5.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 7207.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
21075637 10.1016/j.bmc.2010.10.036 Staphylococcus aureus 4
21075637 10.1016/j.bmc.2010.10.036 Stenotrophomonas maltophilia 1
21075637 10.1016/j.bmc.2010.10.036 Serratia marcescens 1
21075637 10.1016/j.bmc.2010.10.036 Mycolicibacterium smegmatis 1
21075637 10.1016/j.bmc.2010.10.036 Bacillus subtilis 1
21075637 10.1016/j.bmc.2010.10.036 Escherichia coli 1
21075637 10.1016/j.bmc.2010.10.036 Pseudomonas aeruginosa 1
21075637 10.1016/j.bmc.2010.10.036 Acinetobacter baumannii 1
21823589 10.1021/jm200305q Mycobacterium tuberculosis 1
27095514 10.1016/j.bmcl.2016.04.012 Mycobacterium tuberculosis 1
27095514 10.1016/j.bmcl.2016.04.012 Unchecked 1

Data from ChEMBL 36 via Core Engine