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Compound Detail

CHEMBL1562664

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Br.CCCCCCCCCCn1ccc(=N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1562664
Phase Preclinical
Structure Type MOL
InChI Key XZQDEJNZYKZZER-UHFFFAOYSA-N
Parent Compound CHEMBL1624789
Active Moiety CHEMBL1624789
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

234.4
MW (Da)
4.11
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H27BrN2
MW 315.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.25

Activity Summary

EC50 6 meas. best 7.26
IC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.26 5.404 55.0 5
Unchecked
CHEMBL612545
 IC50 6.21 5.52 610.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.12 6.12 766.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 55.0 nM 7.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 610.0 nM 6.21 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
ATP-dependent molecular chaperone HSP82 EC50 = 766.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 3840.0 nM 5.42 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 8510.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8927.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 10288.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 22544.0 nM 4.65 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9578-4 ADMET 2
- 10.1007/s00044-011-9578-4 Unchecked 1
- 10.1007/s00044-011-9578-4 Nakaseomyces glabratus 1
- 10.1007/s00044-011-9578-4 Candida albicans 1
- 10.1007/s00044-011-9578-4 Staphylococcus aureus 1
- 10.1007/s00044-011-9578-4 Escherichia coli 1

Data from ChEMBL 36 via Core Engine