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Compound Detail

CHEMBL1416848

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O=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1416848
Phase Preclinical
Structure Type MOL
InChI Key FSYCCAGLTIXHAB-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.93
ALogP
5
HBA
1
HBD
63.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O2S2
MW 316.41
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.69

Activity Summary

EC50 6 meas. best 6.19
IC50 5 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5313
 EC50 6.19 6.19 643.0 1
Unchecked
CHEMBL612545
 IC50 5.97 5.5133 1070.0 3
HEK293
CHEMBL614818
 IC50 5.81 5.63 1539.5 2
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.38 5.38 4190.0 1
Unchecked
CHEMBL612545
 EC50 5.36 5.24 4360.0 3
HEK293
CHEMBL614818
 EC50 5.13 5.13 7393.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 EC50 = 643.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 1070.0 nM 5.97 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
HEK293 IC50 = 1539.5 nM 5.81 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked IC50 = 2290.0 nM 5.64 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
HEK293 IC50 = 3593.0 nM 5.45 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 4190.0 nM 5.38 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 4360.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 4678.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
HEK293 EC50 = 7393.0 nM 5.13 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 9354.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine