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

CHEMBL1988416

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=Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(CCCCl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1988416
Phase Preclinical
Structure Type MOL
InChI Key LLKYUKDABCWPOE-SSZFMOIBSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
2.93
ALogP
5
HBA
0
HBD
68.5
PSA (Ų)
0.57
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 C13H12Cl2N2O3S2
MW 379.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.53

Activity Summary

IC50 5 meas. best 5.99
EC50 4 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.99 5.99 1030.0 1
Unchecked
CHEMBL612545
 EC50 5.86 5.4767 1392.0 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.29 5.29 5145.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.23 5.23 5890.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.22 5.22 5960.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.71 4.71 19538.0 1
Protein RecA
CHEMBL1741171
 EC50 4.46 4.46 34900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1030.0 nM 5.99 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Unchecked EC50 = 1392.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 2818.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Toll-like receptor 9 IC50 = 5145.0 nM 5.29 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
DNA damage-inducible transcript 3 protein IC50 = 5890.0 nM 5.23 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
X-box-binding protein 1 IC50 = 5960.0 nM 5.22 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 9569.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Beta Lactamase IC50 = 19538.0 nM 4.71 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Protein RecA EC50 = 34900.0 nM 4.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -

Data from ChEMBL 36 via Core Engine