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Compound Detail

CHEMBL1447078

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CCCC1CCC(c2ccc(OCC)cc2)=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1447078
Phase Preclinical
Structure Type MOL
InChI Key ROVBUEKBXZGKHZ-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
4.25
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22O2
MW 258.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.39

Activity Summary

IC50 6 meas. best 5.31
EC50 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.9 6.9 126.0 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.31 4.79 4850.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.0 5.0 10100.0 1
H4
CHEMBL1075452
 EC50 4.68 4.68 20653.0 1
Caspase-3
CHEMBL2334
 IC50 4.67 4.67 21300.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.53 4.53 29600.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.4 4.4 40200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 126.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
Sentrin-specific protease 7 IC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
H4 EC50 = 20653.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Caspase-3 IC50 = 21300.0 nM 4.67 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 6 IC50 = 29600.0 nM 4.53 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 40200.0 nM 4.4 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 53900.0 nM 4.27 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -

Data from ChEMBL 36 via Core Engine