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Compound Detail

CHEMBL1452090

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CCC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1452090
Phase Preclinical
Structure Type MOL
InChI Key SOOZZAWHFOKELH-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.77
ALogP
5
HBA
2
HBD
105.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4
MW 365.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

EC50 10 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.67 5.406 212.0 5
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.29 6.29 513.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.93 5.93 1167.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.88 5.065 1306.0 2
Streptococcus
CHEMBL612313
 EC50 4.9 4.9 12715.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 212.0 nM 6.67 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 513.0 nM 6.29 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptococcus sp. 'group A' EC50 = 1167.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1306.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1337.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 6022.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Streptococcus EC50 = 12715.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 21752.0 nM 4.66 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 24743.0 nM 4.61 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -
Streptokinase A EC50 = 56504.0 nM 4.25 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -

Data from ChEMBL 36 via Core Engine