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Compound Detail

CHEMBL1528822

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CC(C)(C)c1csc(NC(=O)c2ccc(Cl)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528822
Phase Preclinical
Structure Type MOL
InChI Key YUTBOPAMPWHRDZ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
4.41
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13ClN2OS2
MW 300.84
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.70

Activity Summary

IC50 7 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.4 2000.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.39 5.075 4070.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.01 4.6267 9680.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of constitutively active VCAMss-Gluc secretion in human Flp-In-T-REx-... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 4070.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of TNF-alpha-FL-Gluc secretion in doxycyclin-induced human Flp-In-T-R... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 9680.0 nM 5.01 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 17300.0 nM 4.76 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 24600.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 54700.0 nM 4.26 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -

Data from ChEMBL 36 via Core Engine