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Compound Detail

CHEMBL1491541

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CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491541
Phase Preclinical
Structure Type MOL
InChI Key AVSSLMKBZWUXBN-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
2.55
ALogP
8
HBA
0
HBD
90.1
PSA (Ų)
0.38
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 C25H31N5O3S
MW 481.62
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 5.28
EC50 5 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.28 5.0167 5216.0 3
HEK293
CHEMBL614818
 EC50 5.26 5.26 5461.0 1
Unchecked
CHEMBL612545
 EC50 5.18 4.8225 6620.0 4
Tumor necrosis factor
CHEMBL1825
 IC50 4.96 4.96 11000.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 4.94 4.94 11400.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 5216.0 nM 5.28 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 5461.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 6620.0 nM 5.18 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 6800.0 nM 5.17 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
HEK293 IC50 = 8665.94 nM 5.06 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Tumor necrosis factor IC50 = 11000.0 nM 4.96 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 11400.0 nM 4.94 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
HEK293 IC50 = 19300.0 nM 4.71 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -
Unchecked EC50 = 33739.0 nM 4.47 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 33551.0 nM 4.47 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Data from ChEMBL 36 via Core Engine