Compound Detail

CHEMBL1451931

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O=C1C=C(NCc2ccccc2)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1451931
Phase	Preclinical
Structure Type	MOL
InChI Key	KXFKWUFYZQYBFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

263.3

MW (Da)

2.58

ALogP

HBA

HBD

46.2

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13NO2
MW	263.30
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	0.24

Activity Summary

IC50 7 meas. best 7.0

EC50 6 meas. best 6.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrolipoyl dehydrogenase CHEMBL3988585	IC50	7.0	7.0	100.0	1
Protein RecA CHEMBL1741171	EC50	6.11	6.11	774.0	1
Unchecked CHEMBL612545	EC50	5.74	5.2533	1840.0	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.73	5.73	1861.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.72	5.66	1900.0	2
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex CHEMBL3988584	IC50	5.37	5.37	4279.0	1
Unchecked CHEMBL612545	IC50	5.21	5.01	6228.0	2
Plectin CHEMBL1293240	IC50	4.81	4.81	15592.3	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.2	4.2	63345.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrolipoyl dehydrogenase	IC50	=	100.0	nM	7.0	Inhibition Assay: The assay was performed in a manner similar to that described ...	-
Protein RecA	EC50	=	774.0	nM	6.11	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	1840.0	nM	5.74	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1861.0	nM	5.73	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Hexokinase HKDC1	IC50	=	1900.0	nM	5.72	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Hexokinase HKDC1	IC50	=	2500.0	nM	5.6	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	EC50	=	2610.0	nM	5.58	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex	IC50	=	4279.0	nM	5.37	Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The a...	-
Unchecked	IC50	=	6228.0	nM	5.21	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Plectin	IC50	=	15592.29	nM	4.81	PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1....	-
Unchecked	IC50	=	15465.0	nM	4.81	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Unchecked	EC50	=	36116.0	nM	4.44	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	63345.0	nM	4.2	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-

Data from ChEMBL 36 via Core Engine