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Compound Detail

CHEMBL3190558

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Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3190558
Phase Preclinical
Structure Type MOL
InChI Key JPLXZLVPSVAFLM-KTNAISAUSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
3.44
ALogP
8
HBA
1
HBD
109.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3O5S2
MW 389.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.83

Activity Summary

IC50 5 meas. best 6.46
EC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 6.46 5.9 350.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.82 5.82 1531.7 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.48 5.48 3334.0 1
Unchecked
CHEMBL612545
 EC50 4.56 4.56 27772.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.21 4.21 61900.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 350.0 nM 6.46 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1531.72 nM 5.82 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
ATP-dependent molecular chaperone HSP82 EC50 = 3334.0 nM 5.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
SUMO-activating enzyme IC50 = 4540.0 nM 5.34 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Unchecked EC50 = 27772.0 nM 4.56 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Intestinal-type alkaline phosphatase IC50 = 61900.0 nM 4.21 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 80000.0 nM 4.1 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine