Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1302130

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(Nc1ncnc2sccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1302130
Phase Preclinical
Structure Type MOL
InChI Key PKUUIPIUCXLTDX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
3.86
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.77
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 C14H13N3S
MW 255.35
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.05

Activity Summary

IC50 7 meas. best 6.22
EC50 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.22 5.205 600.0 2
HEK293
CHEMBL614818
 EC50 5.87 5.87 1360.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.81 5.81 1550.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.63 5.63 2350.0 1
HEK293
CHEMBL614818
 IC50 5.57 5.2933 2672.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
HEK293 EC50 = 1360.0 nM 5.87 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1550.0 nM 5.81 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Tumor necrosis factor IC50 = 2350.0 nM 5.63 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 IC50 = 2672.5 nM 5.57 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 3619.0 nM 5.44 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 13525.99 nM 4.87 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Unchecked IC50 = 64400.0 nM 4.19 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -

Data from ChEMBL 36 via Core Engine