Compound Detail

CHEMBL235504

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O=C1C(=O)c2cccnc2-c2ncccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL235504
Phase	Preclinical
Structure Type	MOL
InChI Key	KCALAFIVPCAXJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

210.2

MW (Da)

1.52

ALogP

HBA

HBD

59.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.24

EC50 1 meas. best 5.44

Ki 1 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.24	6.24	580.0	1
RNA-editing ligase 1, mitochondrial CHEMBL4105928	IC50	5.46	5.46	3510.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	5.44	5.44	3637.0	1
Liver carboxylesterase 1 CHEMBL2265	Ki	5.27	5.27	5400.0	1
Unchecked CHEMBL612545	IC50	5.27	5.09	5384.0	2
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630	IC50	5.18	5.18	6594.0	1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964	IC50	4.95	4.95	11219.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.9	4.9	12485.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	580.0	nM	6.24	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	30684866
RNA-editing ligase 1, mitochondrial	IC50	=	3510.0	nM	5.46	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	3637.0	nM	5.44	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-
Unchecked	IC50	=	5384.0	nM	5.27	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Liver carboxylesterase 1	Ki	=	5400.0	nM	5.27	Inhibition of human carboxylesterase 1	17941623
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1	IC50	=	6594.0	nM	5.18	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f...	-
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	IC50	=	11219.0	nM	4.95	PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-...	-
Unchecked	IC50	=	12261.0	nM	4.91	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	12485.0	nM	4.9	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-

PubMed	DOI	Target Context	# Activities
23816373	10.1016/j.bmcl.2013.06.015	HL-60	3
17941623	10.1021/jm0706867	Acetylcholinesterase	1
17941623	10.1021/jm0706867	Cholinesterase	1
17941623	10.1021/jm0706867	Unchecked	1
17941623	10.1021/jm0706867	Liver carboxylesterase 1	1
23816373	10.1016/j.bmcl.2013.06.015	HCT-116	1
30684866	10.1016/j.ejmech.2019.01.028	MCF7	1

Data from ChEMBL 36 via Core Engine