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Compound Detail

CHEMBL1581799

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Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1581799
Phase Preclinical
Structure Type MOL
InChI Key RMXODHSIBMGBRN-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
3.09
ALogP
4
HBA
1
HBD
73.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN2O3
MW 332.79
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.59 4.8925 2570.0 4
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 4.47 4.34 34220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 2570.0 nM 5.59 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 9220.0 nM 5.04 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 20430.0 nM 4.69 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 34220.0 nM 4.47 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 56700.0 nM 4.25 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 61900.0 nM 4.21 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine