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Compound Detail

CHEMBL1329507

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O=c1c2ccc(Cl)cc2nc(-c2cccc(C(F)(F)F)c2)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1329507
Phase Preclinical
Structure Type MOL
InChI Key WLMYZFDFXUHTHH-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.7
MW (Da)
3.97
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8ClF3N2O2
MW 340.69
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.35

Activity Summary

EC50 7 meas. best 6.22
IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.22 5.3475 605.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.08 5.1967 832.0 3
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.57 5.265 2670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 605.0 nM 6.22 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 832.0 nM 6.08 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 2670.0 nM 5.57 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
Unchecked EC50 = 6604.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 9651.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 10441.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 11000.0 nM 4.96 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
ATP-dependent molecular chaperone HSP82 EC50 = 15576.0 nM 4.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
ATP-dependent molecular chaperone HSP82 EC50 = 19834.0 nM 4.7 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine