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Compound Detail

CHEMBL1397665

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Clc1nssc1=Nc1nncs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1397665
Phase Preclinical
Structure Type MOL
InChI Key ZHOOKWSKEFQZOG-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

236.7
MW (Da)
1.94
ALogP
7
HBA
0
HBD
51.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4HClN4S3
MW 236.73
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -2.12

Activity Summary

IC50 6 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.58 5.58 2600.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.52 5.52 3050.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.84 4.59 14300.0 3
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.37 4.37 42300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 2600.0 nM 5.58 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 3050.0 nM 5.52 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 14300.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 33400.0 nM 4.48 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 35600.0 nM 4.45 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 42300.0 nM 4.37 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -

Data from ChEMBL 36 via Core Engine