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Compound Detail

CHEMBL1405204

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Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1c(F)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1405204
Phase Preclinical
Structure Type MOL
InChI Key QIWKQHQOTPQNNX-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
4.45
ALogP
3
HBA
0
HBD
47.5
PSA (Ų)
0.52
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 C17H14ClFN2O2
MW 332.76
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.68

Activity Summary

EC50 5 meas. best 6.42
IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.42 5.7733 382.0 3
Unchecked
CHEMBL612545
 EC50 6.38 6.38 421.0 1
Saccharomyces cerevisiae
CHEMBL361
 IC50 5.19 5.19 6440.0 1
NACHT, LRR and PYD domains-containing protein 1
CHEMBL1741214
 IC50 5.1 5.1 7920.0 1
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 4.34 4.34 45381.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 382.0 nM 6.42 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 421.0 nM 6.38 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 2817.0 nM 5.55 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
ATP-dependent molecular chaperone HSP82 EC50 = 4469.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Saccharomyces cerevisiae IC50 = 6440.0 nM 5.19 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP1 in yeast usi... -
NACHT, LRR and PYD domains-containing protein 1 IC50 = 7920.0 nM 5.1 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
Serine/threonine-protein phosphatase EC50 = 45381.0 nM 4.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -

Data from ChEMBL 36 via Core Engine