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Compound Detail

CHEMBL1525481

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O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1525481
Phase Preclinical
Structure Type MOL
InChI Key HXIGHGWYYQERKO-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.2
MW (Da)
4.90
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10BrN3O2S
MW 388.25
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -2.44

Activity Summary

IC50 7 meas. best 6.05
EC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 6.05 5.96 882.0 2
Unchecked
CHEMBL612545
 EC50 5.5 5.5 3176.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.46 15020.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.61 4.47 24600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 882.0 nM 6.05 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 1350.0 nM 5.87 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 3176.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 15020.0 nM 4.82 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 24600.0 nM 4.61 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 30900.0 nM 4.51 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 50980.0 nM 4.29 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 78696.0 nM 4.1 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine