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Compound Detail

CHEMBL1542861

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COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1542861
Phase Preclinical
Structure Type MOL
InChI Key XXWZVUNFJGSXBA-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.62
ALogP
7
HBA
1
HBD
108.6
PSA (Ų)
0.35
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 C17H16N2O6S
MW 376.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.33

Activity Summary

EC50 4 meas. best 5.87
IC50 4 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.87 5.1667 1343.0 3
Unchecked
CHEMBL612545
 IC50 5.53 5.385 2970.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.36 5.36 4400.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.18 5.18 6608.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1343.0 nM 5.87 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 2970.0 nM 5.53 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 4400.0 nM 5.36 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 5720.0 nM 5.24 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
ATP-dependent molecular chaperone HSP82 EC50 = 6608.0 nM 5.18 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 9540.0 nM 5.02 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 24600.0 nM 4.61 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -

Data from ChEMBL 36 via Core Engine