Compound Detail

CHEMBL1470135

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Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1470135
Phase	Preclinical
Structure Type	MOL
InChI Key	XEMFSKXFWNHKIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

316.3

MW (Da)

3.87

ALogP

HBA

HBD

64.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H12O4
MW	316.31
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	0.11

Activity Summary

IC50 9 meas. best 5.83

EC50 5 meas. best 5.65

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.83	5.83	1480.0	1
Unchecked CHEMBL612545	EC50	5.65	5.1825	2256.0	4
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.16	5.16	6870.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.04	5.04	9150.0	1
RNA-editing ligase 1, mitochondrial CHEMBL4105928	IC50	4.99	4.99	10338.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.89	4.89	12800.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.85	4.85	14193.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.84	4.475	14500.0	2
Caspase-3 CHEMBL2334	IC50	4.53	4.53	29300.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.2	4.2	63214.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1480.0	nM	5.83	PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin...	-
Unchecked	EC50	=	2256.0	nM	5.65	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	2643.0	nM	5.58	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Sentrin-specific protease 6	IC50	=	6870.0	nM	5.16	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	EC50	=	8929.0	nM	5.05	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Sentrin-specific protease 7	IC50	=	9150.0	nM	5.04	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
RNA-editing ligase 1, mitochondrial	IC50	=	10338.0	nM	4.99	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Sentrin-specific protease 8	IC50	=	12800.0	nM	4.89	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	14193.0	nM	4.85	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Hexokinase HKDC1	IC50	=	14500.0	nM	4.84	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Caspase-3	IC50	=	29300.0	nM	4.53	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Unchecked	EC50	=	35192.0	nM	4.45	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	63214.0	nM	4.2	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-
Hexokinase HKDC1	IC50	=	78300.0	nM	4.11	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-

Data from ChEMBL 36 via Core Engine