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Compound Detail

CHEMBL1541408

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CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1541408
Phase Preclinical
Structure Type MOL
InChI Key QVZQFHHACGJXKD-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.92
ALogP
6
HBA
1
HBD
75.7
PSA (Ų)
0.83
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 C22H20N2O4
MW 376.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.94 4.94 11600.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.6867 15248.0 3
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.75 4.75 18000.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.73 4.73 18800.0 1
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.71 4.71 19259.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.54 4.54 28700.0 1
Caspase-3
CHEMBL2334
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 11600.0 nM 4.94 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 15248.0 nM 4.82 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Sentrin-specific protease 7 IC50 = 18000.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Serine/threonine-protein phosphatase IC50 = 19259.0 nM 4.71 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 23400.0 nM 4.63 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 24700.0 nM 4.61 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Apoptotic protease-activating factor 1 IC50 = 28700.0 nM 4.54 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Caspase-3 IC50 = 30000.0 nM 4.52 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine