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Compound Detail

CHEMBL1417970

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CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1417970
Phase Preclinical
Structure Type MOL
InChI Key YSZZSESTGDKXTF-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
2.64
ALogP
6
HBA
0
HBD
86.2
PSA (Ų)
0.44
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 C15H12F4N2O4S
MW 392.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

IC50 11 meas. best 5.84
EC50 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.84 5.6 1460.0 4
Bcl-2-related protein A1
CHEMBL6044
 IC50 5.75 5.6367 1800.0 3
BCL2A1/BID
CHEMBL5169268
 IC50 5.58 5.58 2600.0 1
CHO
CHEMBL613853
 IC50 5.54 5.54 2881.0 1
Protein RecA
CHEMBL1741171
 EC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 EC50 5.22 5.125 6050.0 2
Toll-like receptor 9
CHEMBL5804
 IC50 5.05 5.05 8907.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.84 4.84 14423.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-related protein A1 IC50 = 1460.0 nM 5.84 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 1800.0 nM 5.75 Inhibition of GST-tagged Bfl-1 (unknown origin) incubated for 10 mins by TR-FRET... 38373466
Bcl-2-related protein A1 IC50 = 2160.0 nM 5.67 PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... -
Bcl-2-related protein A1 IC50 = 2600.0 nM 5.58 Inhibition of C-terminal GST-tagged Bfl-1 (unknown origin) incubated for 2 hrs b... 34034128
Bcl-2-related protein A1 IC50 = 2600.0 nM 5.58 Inhibition of Bfl-1 (unknown origin) incubated in dark by fluorescence polarizat... 38373466
BCL2A1/BID IC50 = 2600.0 nM 5.58 Inhibition of BFL-1 (unknown origin)/FITC-conjugated Bid BH3 peptide (unknown or... 38913996
CHO IC50 = 2881.0 nM 5.54 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Protein RecA EC50 = 3300.0 nM 5.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Bcl-2-related protein A1 IC50 = 3410.0 nM 5.47 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 3780.0 nM 5.42 PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein... -
Unchecked EC50 = 6050.0 nM 5.22 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Toll-like receptor 9 IC50 = 8907.0 nM 5.05 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 9290.0 nM 5.03 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Beta Lactamase IC50 = 14423.0 nM 4.84 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
38373466 10.1016/j.bmcl.2024.129658 Bcl-2-related protein A1 2
38373466 10.1016/j.bmcl.2024.129658 Induced myeloid leukemia cell differentiation protein Mcl-1 1
38373466 10.1016/j.bmcl.2024.129658 Bcl-2-like protein 2 1
38373466 10.1016/j.bmcl.2024.129658 Apoptosis regulator Bcl-2 1
38373466 10.1016/j.bmcl.2024.129658 Bcl-2-like protein 1 1
38913996 10.1021/acs.jmedchem.4c00291 BCL2A1/BID 1

Data from ChEMBL 36 via Core Engine