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Compound Detail

CHEMBL1525161

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CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1525161
Phase Preclinical
Structure Type MOL
InChI Key YTPSFXZMJKMUJE-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.76
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O2
MW 264.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.13

Activity Summary

IC50 7 meas. best 6.2
EC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.2 6.2 635.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.03 5.71 927.0 2
Caspase-3
CHEMBL2334
 IC50 6.03 6.03 934.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.95 5.95 1120.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.5 5.5 3194.0 1
Phospholipase A2
CHEMBL4426
 IC50 5.19 5.19 6460.0 1
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.02 5.02 9470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 635.0 nM 6.2 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 934.0 nM 6.03 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 927.0 nM 6.03 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1120.0 nM 5.95 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Nuclear factor NF-kappa-B complex EC50 = 3194.0 nM 5.5 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Sentrin-specific protease 6 IC50 = 4050.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Phospholipase A2 IC50 = 6460.0 nM 5.19 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Cysteine protease ATG4B IC50 = 9470.0 nM 5.02 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -

Data from ChEMBL 36 via Core Engine