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Compound Detail

CHEMBL1371774

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COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1371774
Phase Preclinical
Structure Type MOL
InChI Key HVRDEPLCFBDXSG-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
2.58
ALogP
6
HBA
0
HBD
78.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13F3N2O4S
MW 362.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

EC50 5 meas. best 5.46
IC50 4 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.46 5.0825 3470.0 4
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.35 4.8675 4510.0 4
Heat shock factor protein 1
CHEMBL5313
 EC50 5.26 5.26 5469.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3470.0 nM 5.46 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 4490.0 nM 5.35 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Bcl-2-related protein A1 IC50 = 4510.0 nM 5.35 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Heat shock factor protein 1 EC50 = 5469.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 9310.0 nM 5.03 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Bcl-2-related protein A1 IC50 = 12700.0 nM 4.9 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 23200.0 nM 4.63 PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... -
Bcl-2-related protein A1 IC50 = 25400.0 nM 4.59 PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein... -
Unchecked EC50 = 32060.0 nM 4.49 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Data from ChEMBL 36 via Core Engine