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Compound Detail

CHEMBL1594483

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CN1CCc2nc3sc(C(=O)C45CC6CC(CC(C6)C4)C5)c(N)c3cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1594483
Phase Preclinical
Structure Type MOL
InChI Key RQNZTTLPJUUBDM-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.6
MW (Da)
4.27
ALogP
5
HBA
1
HBD
59.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3OS
MW 381.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

IC50 6 meas. best 5.61
EC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.61 5.175 2430.0 2
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 4.86 4.86 13750.0 1
Unchecked
CHEMBL612545
 EC50 4.69 4.625 20470.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.38 4.2 42100.0 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 = 2430.0 nM 5.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Protein-tyrosine kinase 2-beta IC50 = 13750.0 nM 4.86 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Unchecked EC50 = 20470.0 nM 4.69 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 27378.0 nM 4.56 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 42100.0 nM 4.38 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 69300.0 nM 4.16 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 86300.0 nM 4.06 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine