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Compound Detail

CHEMBL1571839

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O=C(CSc1cccc[n+]1[O-])Nc1ccccc1Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1571839
Phase Preclinical
Structure Type MOL
InChI Key ADTUHYKLZVMHOT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.84
ALogP
4
HBA
1
HBD
65.3
PSA (Ų)
0.42
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 C19H16N2O3S
MW 352.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 5 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 6.09 5.62 806.0 3
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.97 5.685 1060.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 806.0 nM 6.09 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 949.0 nM 6.02 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 1060.0 nM 5.97 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 17700.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine