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Compound Detail

CHEMBL1437683

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O=[N+]([O-])c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1437683
Phase Preclinical
Structure Type MOL
InChI Key HIIFGFBAURJFDP-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
2.84
ALogP
5
HBA
0
HBD
90.2
PSA (Ų)
0.64
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 C12H7F3N2O4S
MW 332.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.08

Activity Summary

EC50 8 meas. best 6.04
IC50 4 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.04 5.64 913.0 3
BJ
CHEMBL614358
 EC50 5.59 5.16 2546.0 3
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 5.03 5.03 9374.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.98 4.91 10400.0 2
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 4.93 4.93 11750.0 1
Protein RecA
CHEMBL1741171
 EC50 4.85 4.85 14200.0 1
Apelin receptor
CHEMBL1628481
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 913.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 2059.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 2546.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6522.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
C-X-C chemokine receptor type 5 IC50 = 9374.0 nM 5.03 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of 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... -
BJ EC50 = 10779.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Large ribosomal subunit protein eL19A EC50 = 11750.0 nM 4.93 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
BJ EC50 = 12053.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Protein RecA EC50 = 14200.0 nM 4.85 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
C-C chemokine receptor type 6 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Apelin receptor IC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine