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Compound Detail

CHEMBL1458178

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O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1458178
Phase Preclinical
Structure Type MOL
InChI Key PKSNUQRKJIEUSQ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

313.6
MW (Da)
4.77
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7Cl3O2
MW 313.57
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.30

Activity Summary

IC50 5 meas. best 5.96
EC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.05 5.1925 893.0 4
Unchecked
CHEMBL612545
 IC50 5.96 5.8667 1104.0 3
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.66 5.66 2200.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.2 4.2 63850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 893.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 1104.0 nM 5.96 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked IC50 = 1280.0 nM 5.89 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked IC50 = 1780.0 nM 5.75 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 2200.0 nM 5.66 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 3323.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 31500.0 nM 4.5 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 63850.0 nM 4.2 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine