Compound Detail

CHEMBL1717890

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1717890
Phase	Preclinical
Structure Type	MOL
InChI Key	BIVQBWSIGJFXLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.3

MW (Da)

2.38

ALogP

HBA

HBD

63.2

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.6

EC50 1 meas. best 4.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.6	5.01	2530.0	2
Hexokinase HKDC1 CHEMBL1741200	IC50	5.51	5.455	3090.0	2
Unchecked CHEMBL612545	IC50	5.42	5.165	3848.0	2
Histone deacetylase 6 CHEMBL1865	IC50	5.26	5.26	5540.0	2
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.93	4.93	11669.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.47	4.47	34146.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.45	4.45	35700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	2530.0	nM	5.6	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Hexokinase HKDC1	IC50	=	3090.0	nM	5.51	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	IC50	=	3848.0	nM	5.42	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Hexokinase HKDC1	IC50	=	4010.0	nM	5.4	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Histone deacetylase 6	IC50	=	5540.0	nM	5.26	Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-(AMC)Lys-Ac as substrate	23627282
Histone deacetylase 6	IC50	=	5540.0	nM	5.26	Inhibition of recombinant human HDAC6 expressed in baculovirus expression system...	29133060
Tyrosyl-DNA phosphodiesterase 2	IC50	=	11669.0	nM	4.93	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Unchecked	IC50	=	12370.0	nM	4.91	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	34146.0	nM	4.47	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	35700.0	nM	4.45	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	38200.0	nM	4.42	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-

PubMed	DOI	Target Context	# Activities
23627282	10.1021/jm4001659	Histone deacetylase 6	1
23627282	10.1021/jm4001659	Histone deacetylase 1	1
29133060	10.1016/j.ejmech.2017.10.040	Histone deacetylase 6	1

Data from ChEMBL 36 via Core Engine