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Compound Detail

CHEMBL1333987

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Oc1ccc(N=Nc2ccccc2C(F)(F)F)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1333987
Phase Preclinical
Structure Type MOL
InChI Key GCNPQACYJBNCKQ-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
5.37
ALogP
4
HBA
1
HBD
57.8
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10F3N3O
MW 317.27
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.83

Activity Summary

EC50 8 meas. best 6.51
IC50 5 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.51 5.8917 308.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.97 5.97 1082.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.72 5.72 1897.0 1
HEK293
CHEMBL614818
 EC50 5.43 5.43 3705.0 1
HEK293
CHEMBL614818
 IC50 5.38 5.38 4205.0 1
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6269.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.15 5.15 7030.0 1
Interleukin-8
CHEMBL2157
 IC50 4.7 4.7 19790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 308.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 633.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
ATP-dependent molecular chaperone HSP82 EC50 = 1082.0 nM 5.97 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1085.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 1568.0 nM 5.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1896.0 nM 5.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Krueppel-like factor 5 IC50 = 1897.0 nM 5.72 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
HEK293 EC50 = 3705.0 nM 5.43 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 4205.0 nM 5.38 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 6269.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -
Unchecked EC50 = 6953.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Tumor necrosis factor IC50 = 7030.0 nM 5.15 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Interleukin-8 IC50 = 19790.0 nM 4.7 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -

Data from ChEMBL 36 via Core Engine