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Compound Detail

CHEMBL1449204

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CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1449204
Phase Preclinical
Structure Type MOL
InChI Key OKXFPZQLPGPFOM-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.3
MW (Da)
2.50
ALogP
6
HBA
0
HBD
86.2
PSA (Ų)
0.59
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 C15H13F3N2O4S
MW 374.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 5.93
EC50 3 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.93 5.49 1180.0 4
General amino acid permease AGP1
CHEMBL1741178
 EC50 5.86 5.6 1379.0 2
Bcl-2-related protein A1
CHEMBL6044
 IC50 5.54 5.44 2900.0 2
Protein RecA
CHEMBL1741171
 EC50 5.38 5.38 4150.0 1
CHO
CHEMBL613853
 IC50 5.35 5.35 4429.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 4.97 4.97 10608.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.72 4.72 19206.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-related protein A1 IC50 = 1180.0 nM 5.93 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
General amino acid permease AGP1 EC50 = 1379.0 nM 5.86 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
Bcl-2-related protein A1 IC50 = 2900.0 nM 5.54 Inhibition of C-terminal GST-tagged Bfl-1 (unknown origin) incubated for 2 hrs b... 34034128
Bcl-2-related protein A1 IC50 = 3720.0 nM 5.43 PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein... -
Protein RecA EC50 = 4150.0 nM 5.38 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
CHO IC50 = 4429.0 nM 5.35 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
General amino acid permease AGP1 EC50 = 4586.0 nM 5.34 PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR ... -
Bcl-2-related protein A1 IC50 = 4600.0 nM 5.34 Inhibition of C-terminal GST-tagged Bfl-1 (unknown origin) incubated for 2 hrs b... 34034128
Bcl-2-related protein A1 IC50 = 4630.0 nM 5.33 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 5360.0 nM 5.27 PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... -
Toll-like receptor 9 IC50 = 10608.0 nM 4.97 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Beta Lactamase IC50 = 19206.0 nM 4.72 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -

Literature References

PubMed DOI Target Context # Activities
34034128 10.1016/j.ejmech.2021.113539 Bcl-2-related protein A1 2

Data from ChEMBL 36 via Core Engine