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Compound Detail

CHEMBL1424665

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O=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1424665
Phase Preclinical
Structure Type MOL
InChI Key RWSKCMWORGMGJE-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.17
ALogP
6
HBA
1
HBD
82.7
PSA (Ų)
0.57
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 C20H20N4O3
MW 364.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

EC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.7 5.774 201.0 5
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.47 5.4767 335.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 201.0 nM 6.7 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 295.0 nM 6.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
ATP-dependent molecular chaperone HSP82 EC50 = 335.0 nM 6.47 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 809.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 6165.0 nM 5.21 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 12400.0 nM 4.91 Inhibition of type 3 secretion in Yersinia pseudotuberculosis by reporter gene a... 22525317
ATP-dependent molecular chaperone HSP82 EC50 = 17987.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 23025.0 nM 4.64 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
22525317 10.1016/j.bmcl.2012.03.096 Unchecked 6
22525317 10.1016/j.bmcl.2012.03.096 Tyrosine-protein phosphatase YopH 5
22525317 10.1016/j.bmcl.2012.03.096 Chlamydia trachomatis 2
22525317 10.1016/j.bmcl.2012.03.096 Yersinia pseudotuberculosis 2
22525317 10.1016/j.bmcl.2012.03.096 HeLa 1
22525317 10.1016/j.bmcl.2012.03.096 J774 1
34779640 10.1021/acs.jmedchem.1c01318 Chlamydia 1

Data from ChEMBL 36 via Core Engine