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Compound Detail

CHEMBL1509727

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Cc1nc2ccccc2cc1OCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1509727
Phase Preclinical
Structure Type MOL
InChI Key UCKMAYAEGOOXBZ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
4.26
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FNO
MW 267.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.06

Activity Summary

IC50 5 meas. best 5.46
EC50 3 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.04 5.36 909.0 2
Unchecked
CHEMBL612545
 EC50 5.8 5.8 1577.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 5.46 5.46 3466.0 1
Protein skinhead-1
CHEMBL2146298
 IC50 5.1 4.8767 7880.0 3
Heat shock protein hsp-16.2
CHEMBL2146313
 IC50 5.04 5.04 9020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 909.0 nM 6.04 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1577.0 nM 5.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Signal transducer and activator of transcription 3 IC50 = 3466.0 nM 5.46 PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (C... -
Protein skinhead-1 IC50 = 7880.0 nM 5.1 PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluore... -
Heat shock protein hsp-16.2 IC50 = 9020.0 nM 5.04 PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-... -
Protein skinhead-1 IC50 = 12200.0 nM 4.91 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -
ATP-dependent molecular chaperone HSP82 EC50 = 21055.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Protein skinhead-1 IC50 = 24000.0 nM 4.62 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 4

Data from ChEMBL 36 via Core Engine