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Compound Detail

CHEMBL1377340

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CCCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1377340
Phase Preclinical
Structure Type MOL
InChI Key BDBVEOYSSZFSPG-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.80
ALogP
6
HBA
3
HBD
131.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O5S
MW 429.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

EC50 4 meas. best 5.68
IC50 4 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.68 5.36 2071.0 2
Tumor necrosis factor
CHEMBL1825
 IC50 5.46 5.46 3440.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.24 5.24 5700.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.23 5.23 5880.0 1
HEK293
CHEMBL614818
 EC50 5.21 5.21 6170.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.16 5.16 6920.0 1
HEK293
CHEMBL614818
 IC50 5.09 5.09 8202.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2071.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Tumor necrosis factor IC50 = 3440.0 nM 5.46 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 5700.0 nM 5.24 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5880.0 nM 5.23 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
HEK293 EC50 = 6170.0 nM 5.21 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 6920.0 nM 5.16 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
HEK293 IC50 = 8202.0 nM 5.09 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 9084.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -

Data from ChEMBL 36 via Core Engine