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Compound Detail

CHEMBL1491705

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O=C(O)CSCC(=O)Nc1ccc(C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491705
Phase Preclinical
Structure Type MOL
InChI Key RVHJEXYTNXTKCJ-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.49
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.84
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 C16H21NO3S
MW 307.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

IC50 6 meas. best 6.58
EC50 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.0 6.3533 101.0 3
Jurkat
CHEMBL397
 IC50 6.58 6.58 260.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 6.38 6.38 415.0 1
Unchecked
CHEMBL612545
 IC50 6.33 6.22 470.0 2
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 6.27 6.27 540.0 1
Nucleic Acid
CHEMBL345
 EC50 6.24 6.24 580.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.89 5.89 1287.0 1
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.9 4.9 12630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 101.0 nM 7.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Jurkat IC50 = 260.0 nM 6.58 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked EC50 = 395.0 nM 6.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Heat shock factor protein 1 EC50 = 415.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 470.0 nM 6.33 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
DNA damage-inducible transcript 3 protein IC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Nucleic Acid EC50 = 580.0 nM 6.24 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Unchecked IC50 = 776.0 nM 6.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Krueppel-like factor 5 IC50 = 1287.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 2200.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Leucine aminopeptidase IC50 = 12630.0 nM 4.9 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -

Data from ChEMBL 36 via Core Engine