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Compound Detail

CHEMBL1373822

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Clc1ccc(Nc2nc(-c3cccs3)cs2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1373822
Phase Preclinical
Structure Type MOL
InChI Key OSWCDUQDLSLAGR-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
4.66
ALogP
5
HBA
1
HBD
37.8
PSA (Ų)
0.76
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 C12H8ClN3S2
MW 293.80
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.94

Activity Summary

IC50 6 meas. best 5.05
EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 6.16 6.16 686.0 1
Aryl hydrocarbon receptor
CHEMBL3201
 EC50 5.8 5.8 1578.0 1
Protein skinhead-1
CHEMBL2146298
 IC50 5.05 4.9533 8930.0 3
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.0 5.0 10000.0 1
Heat shock protein hsp-16.2
CHEMBL2146313
 IC50 4.64 4.64 23110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B complex EC50 = 686.0 nM 6.16 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Aryl hydrocarbon receptor EC50 = 1578.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Protein skinhead-1 IC50 = 8930.0 nM 5.05 PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluore... -
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Protein skinhead-1 IC50 = 11500.0 nM 4.94 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -
Protein skinhead-1 IC50 = 13600.0 nM 4.87 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -
Heat shock protein hsp-16.2 IC50 = 23110.0 nM 4.64 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-... -

Data from ChEMBL 36 via Core Engine