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Compound Detail

CHEMBL1348582

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CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1348582
Phase Preclinical
Structure Type MOL
InChI Key FNQPYSGPNBPVSM-UHFFFAOYSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.14
ALogP
6
HBA
2
HBD
105.4
PSA (Ų)
0.56
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 C16H13N3O4S
MW 343.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

EC50 7 meas. best 6.12
IC50 6 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.12 4.8867 757.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.97 5.97 1077.0 1
Unchecked
CHEMBL612545
 IC50 4.59 4.4933 25450.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 757.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1077.0 nM 5.97 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 10080.0 nM 5.0 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 10450.0 nM 4.98 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 25373.0 nM 4.6 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -
Unchecked IC50 = 25450.0 nM 4.59 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 30760.0 nM 4.51 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 31650.0 nM 4.5 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 31341.0 nM 4.5 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 35520.0 nM 4.45 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 38920.0 nM 4.41 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 46671.0 nM 4.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 51463.0 nM 4.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Data from ChEMBL 36 via Core Engine