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Compound Detail

CHEMBL1431608

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Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1431608
Phase Preclinical
Structure Type MOL
InChI Key POLPNUJAOPJLTN-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.13
ALogP
5
HBA
0
HBD
90.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10N2O4S
MW 278.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.88

Activity Summary

IC50 6 meas. best 5.27
EC50 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.62 5.545 2377.0 2
HEK293
CHEMBL614818
 IC50 5.27 5.23 5371.5 2
HEK293
CHEMBL614818
 EC50 5.17 5.17 6690.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.98 4.845 10400.0 2
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 4.93 4.93 11706.0 1
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 4.89 4.89 12910.0 1
Apelin receptor
CHEMBL1628481
 IC50 4.63 4.63 23400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2377.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3417.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
HEK293 IC50 = 5371.5 nM 5.27 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 6500.0 nM 5.19 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 6690.0 nM 5.17 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
C-C chemokine receptor type 6 IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 recepto... -
C-X-C chemokine receptor type 5 IC50 = 11706.0 nM 4.93 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
Large ribosomal subunit protein eL19A EC50 = 12910.0 nM 4.89 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
C-C chemokine receptor type 6 IC50 = 19400.0 nM 4.71 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Apelin receptor IC50 = 23400.0 nM 4.63 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine