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

CHEMBL1337226

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
O=C(CCl)Nc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1337226
Phase Preclinical
Structure Type MOL
InChI Key BNJPNTRUYDXTGI-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
4.19
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14Cl2N2O2S
MW 369.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 5.79
EC50 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.79 5.45 1615.5 3
Heat shock factor protein 1
CHEMBL5313
 EC50 5.43 5.43 3679.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.36 5.36 4370.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.3 5.3 4970.0 1
HEK293
CHEMBL614818
 EC50 5.0 5.0 10100.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1615.5 nM 5.79 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 2705.0 nM 5.57 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Heat shock factor protein 1 EC50 = 3679.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
X-box-binding protein 1 IC50 = 4370.0 nM 5.36 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 4970.0 nM 5.3 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
HEK293 EC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 10226.49 nM 4.99 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine