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Compound Detail

CHEMBL1477528

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Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1477528
Phase Preclinical
Structure Type MOL
InChI Key LIEQNFQFBUWUFS-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
3.80
ALogP
5
HBA
1
HBD
89.0
PSA (Ų)
0.64
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 C19H15ClFN3O3S
MW 419.87
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.17

Activity Summary

IC50 9 meas. best 5.4
EC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.55 5.55 2790.0 1
CHO
CHEMBL613853
 IC50 5.4 5.4 4006.0 1
Beta Lactamase
CHEMBL1293246
 IC50 5.2 5.2 6246.0 1
HEK293
CHEMBL614818
 EC50 5.05 5.05 8921.0 1
HEK293
CHEMBL614818
 IC50 5.04 5.02 9143.0 2
Toll-like receptor 9
CHEMBL5804
 IC50 4.96 4.96 10988.0 1
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 4.85 4.85 14171.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.78 4.695 16700.0 2
Apelin receptor
CHEMBL1628481
 IC50 4.71 4.71 19700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 2790.0 nM 5.55 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
CHO IC50 = 4006.0 nM 5.4 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Beta Lactamase IC50 = 6246.0 nM 5.2 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
HEK293 EC50 = 8921.0 nM 5.05 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 9143.0 nM 5.04 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 9997.0 nM 5.0 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Toll-like receptor 9 IC50 = 10988.0 nM 4.96 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
C-X-C chemokine receptor type 5 IC50 = 14171.0 nM 4.85 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
C-C chemokine receptor type 6 IC50 = 16700.0 nM 4.78 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 recepto... -
Apelin receptor IC50 = 19700.0 nM 4.71 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
C-C chemokine receptor type 6 IC50 = 24500.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine