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Compound Detail

CHEMBL1369425

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O=C(c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1369425
Phase Preclinical
Structure Type MOL
InChI Key KCUQSBMAQCOPAA-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.46
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O2S
MW 457.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.88

Activity Summary

IC50 6 meas. best 5.28
EC50 5 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.26 5.585 549.0 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.16 6.16 695.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.28 5.28 5300.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.26 5.26 5490.0 1
HEK293
CHEMBL614818
 IC50 5.22 5.0325 6046.0 4
Tumor necrosis factor
CHEMBL1825
 IC50 5.12 5.12 7610.0 1
HEK293
CHEMBL614818
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 549.0 nM 6.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 695.0 nM 6.16 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5300.0 nM 5.28 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 5490.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 6046.0 nM 5.22 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 7097.0 nM 5.15 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Tumor necrosis factor IC50 = 7610.0 nM 5.12 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 EC50 = 9000.0 nM 5.05 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 12388.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
HEK293 IC50 = 12600.0 nM 4.9 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -
HEK293 IC50 = 13900.0 nM 4.86 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine