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Compound Detail

CHEMBL1985582

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COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1985582
Phase Preclinical
Structure Type MOL
InChI Key PNECWIPEXQYNEW-ZMOGYAJESA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.63
ALogP
7
HBA
3
HBD
143.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O6
MW 448.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.52

Activity Summary

EC50 8 meas. best 6.0
IC50 3 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.0 5.4557 1009.0 7
Unchecked
CHEMBL612545
 IC50 5.99 5.32 1020.0 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.63 5.63 2338.0 1
Jurkat
CHEMBL397
 IC50 5.2 5.2 6360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1009.0 nM 6.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 1020.0 nM 5.99 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked EC50 = 1494.0 nM 5.83 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1878.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
ATP-dependent molecular chaperone HSP82 EC50 = 2338.0 nM 5.63 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 2620.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 2617.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Jurkat IC50 = 6360.0 nM 5.2 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked EC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 22500.0 nM 4.65 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Unchecked EC50 = 27600.0 nM 4.56 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -

Data from ChEMBL 36 via Core Engine