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Compound Detail

CHEMBL1347563

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Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1347563
Phase Preclinical
Structure Type MOL
InChI Key RHVQZARBINVYHM-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.74
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.59
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 C20H16N4
MW 312.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.67

Activity Summary

IC50 5 meas. best 5.39
EC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.39 4.8067 4040.0 3
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.28 4.755 5210.0 2
Unchecked
CHEMBL612545
 EC50 4.8 4.8 15798.0 1
BJ
CHEMBL614358
 EC50 4.69 4.615 20283.0 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 = 4040.0 nM 5.39 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 5210.0 nM 5.28 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 14100.0 nM 4.85 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Unchecked EC50 = 15798.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 20283.0 nM 4.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 28497.0 nM 4.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 59150.0 nM 4.23 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 65800.0 nM 4.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine