Compound Detail

CHEMBL1605599

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O=C(c1ccccc1)c1coc2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1605599
Phase	Preclinical
Structure Type	MOL
InChI Key	RIGQMNQRBFVSGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

3.29

ALogP

HBA

HBD

64.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.34

EC50 1 meas. best 4.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.34	5.34	4610.0	1
Unchecked CHEMBL612545	IC50	5.18	4.93	6605.0	3
Sentrin-specific protease 7 CHEMBL1741213	IC50	4.9	4.9	12700.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.82	4.82	15000.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.76	4.76	17400.0	1
Caspase-3 CHEMBL2334	IC50	4.59	4.59	25700.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.42	4.42	37696.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sentrin-specific protease 6	IC50	=	4610.0	nM	5.34	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	6605.0	nM	5.18	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	12000.0	nM	4.92	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 7	IC50	=	12700.0	nM	4.9	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Apoptotic protease-activating factor 1	IC50	=	15000.0	nM	4.82	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Sentrin-specific protease 8	IC50	=	17400.0	nM	4.76	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	20410.0	nM	4.69	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Caspase-3	IC50	=	25700.0	nM	4.59	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	37696.0	nM	4.42	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-

Data from ChEMBL 36 via Core Engine