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Compound Detail

CHEMBL1380406

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Cc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1380406
Phase Preclinical
Structure Type MOL
InChI Key KLRVKNBMJQMFMS-AATRIKPKSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
2.46
ALogP
5
HBA
0
HBD
82.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9N3O3
MW 231.21
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.90

Activity Summary

EC50 10 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.72 5.72 1904.0 1
Unchecked
CHEMBL612545
 EC50 5.53 5.36 2973.0 3
Schistosoma mansoni
CHEMBL612893
 EC50 5.49 5.31 3230.0 3
BJ
CHEMBL614358
 EC50 5.07 4.9 8497.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 1904.0 nM 5.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 2973.0 nM 5.53 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 3042.0 nM 5.52 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Schistosoma mansoni EC50 = 3230.0 nM 5.49 Antischistosomal activity against Schistosoma mansoni BH schistosomula assessed ... 27396732
Schistosoma mansoni EC50 = 5680.0 nM 5.25 Antischistosomal activity against adult female Schistosoma mansoni BH assessed a... 27396732
Schistosoma mansoni EC50 = 6430.0 nM 5.19 Antischistosomal activity against adult male Schistosoma mansoni BH assessed as ... 27396732
BJ EC50 = 8497.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 9437.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 9596.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 24476.0 nM 4.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
27396732 10.1021/acs.jmedchem.5b02038 Schistosoma mansoni 14
27396732 10.1021/acs.jmedchem.5b02038 Unchecked 1
27396732 10.1021/acs.jmedchem.5b02038 Papain 1

Data from ChEMBL 36 via Core Engine