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Compound Detail

CHEMBL1465527

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O=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1465527
Phase Preclinical
Structure Type MOL
InChI Key AIAKDUWZCKEZRU-WJDWOHSUSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.81
ALogP
5
HBA
1
HBD
88.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O5S2
MW 352.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.50

Activity Summary

IC50 9 meas. best 6.55
EC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.55 5.5 280.0 4
Unchecked
CHEMBL612545
 EC50 5.72 5.66 1920.0 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.51 5.47 3072.0 2
X-box-binding protein 1
CHEMBL1741176
 IC50 5.46 5.46 3440.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.37 5.37 4309.0 1
Major prion protein
CHEMBL4869
 IC50 5.04 5.04 9140.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.37 4.37 42872.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 280.0 nM 6.55 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 1920.0 nM 5.72 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Sphingosine 1-phosphate receptor 2 IC50 = 3072.0 nM 5.51 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
X-box-binding protein 1 IC50 = 3440.0 nM 5.46 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Sphingosine 1-phosphate receptor 2 IC50 = 3707.0 nM 5.43 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Heat shock factor protein 1 EC50 = 4309.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 6810.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Major prion protein IC50 = 9140.0 nM 5.04 PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to... -
NON-PROTEIN TARGET IC50 = 42872.0 nM 4.37 PubChem BioAssay. Counterscreen for inhibitors of cell surface Prion Protein (Pr... -
Unchecked IC50 = 67100.0 nM 4.17 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine