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Compound Detail

CHEMBL1531073

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O=S1(=O)C=C(Sc2nc3cc(Cl)ccc3o2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1531073
Phase Preclinical
Structure Type MOL
InChI Key AFYRYLBMABOAHJ-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
4.36
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8ClNO3S2
MW 349.82
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 6.68
EC50 6 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.68 5.29 210.0 4
Unchecked
CHEMBL612545
 EC50 6.09 5.5233 818.0 6
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.54 5.54 2910.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.46 5.425 3471.0 2
X-box-binding protein 1
CHEMBL1741176
 IC50 5.36 5.36 4420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 210.0 nM 6.68 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 818.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1577.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 2899.0 nM 5.54 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
DNA damage-inducible transcript 3 protein IC50 = 2910.0 nM 5.54 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Sphingosine 1-phosphate receptor 2 IC50 = 3471.0 nM 5.46 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Unchecked EC50 = 3653.0 nM 5.44 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4033.0 nM 5.39 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4030.0 nM 5.39 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Sphingosine 1-phosphate receptor 2 IC50 = 4037.0 nM 5.39 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
X-box-binding protein 1 IC50 = 4420.0 nM 5.36 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 9450.0 nM 5.03 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked IC50 = 20800.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 54300.0 nM 4.26 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine