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Compound Detail

CHEMBL1438570

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Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1438570
Phase Preclinical
Structure Type MOL
InChI Key LPWUFYBASCWVCI-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
1.83
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.80
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 C11H9N3OS2
MW 263.35
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -2.18

Activity Summary

IC50 6 meas. best 5.43
EC50 3 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.43 4.865 3730.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.37 5.37 4317.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.31 5.31 4901.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.17 4.9133 6810.0 3
Streptococcus
CHEMBL612313
 EC50 4.95 4.95 11158.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.6 4.6 25100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 3730.0 nM 5.43 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Streptokinase A EC50 = 4317.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 4901.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 6810.0 nM 5.17 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Streptococcus EC50 = 11158.0 nM 4.95 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 13000.0 nM 4.89 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 21100.0 nM 4.68 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
C-C chemokine receptor type 6 IC50 = 25100.0 nM 4.6 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 50350.0 nM 4.3 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -

Data from ChEMBL 36 via Core Engine