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Compound Detail

CHEMBL1363615

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CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1363615
Phase Preclinical
Structure Type MOL
InChI Key QFEUCLCZWJRKAG-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.3
MW (Da)
4.77
ALogP
5
HBA
0
HBD
61.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18BrN3O2
MW 388.27
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.00

Activity Summary

EC50 5 meas. best 6.94
IC50 5 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.94 5.804 114.0 5
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.23 5.23 5880.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.87 4.87 13500.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.75 4.75 17600.0 1
Unchecked
CHEMBL612545
 IC50 4.54 4.54 28544.0 1
Caspase-3
CHEMBL2334
 IC50 4.47 4.47 33800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 114.0 nM 6.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 683.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 910.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Sentrin-specific protease 7 IC50 = 5880.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 11480.0 nM 4.94 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 11870.0 nM 4.93 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Sentrin-specific protease 8 IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 17600.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 28544.0 nM 4.54 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -
Caspase-3 IC50 = 33800.0 nM 4.47 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine