Compound Detail

CHEMBL1727312

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O=C1Nc2ccccc2Nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1727312
Phase	Preclinical
Structure Type	MOL
InChI Key	KVVFXAAMMFTLGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

210.2

MW (Da)

3.00

ALogP

HBA

HBD

41.1

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.4

IC50 3 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.4	6.4	398.1	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.05	4.715	8970.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	4.5	4.5	31622.8	1
A549 CHEMBL392	IC50	4.43	4.43	37100.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	4.4	4.4	39810.7	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	4.2	4.2	63095.7	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	4.2	4.2	63095.7	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	4.2	4.2	63095.7	1
Activin receptor type-1 CHEMBL5903	Ki	4.2	4.2	63095.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Fer	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	8970.0	nM	5.05	Cytotoxicity against human U87MG cells assessed as growth inhibition after 72 hr...	26735909
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
A549	IC50	=	37100.0	nM	4.43	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	26735909
Platelet-derived growth factor receptor alpha	Ki	=	39810.72	nM	4.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	41890.0	nM	4.38	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	26735909
Leukocyte tyrosine kinase receptor	Ki	=	63095.73	nM	4.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	63095.73	nM	4.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activin receptor type-1	Ki	=	63095.73	nM	4.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	63095.73	nM	4.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

PubMed	DOI	Target Context	# Activities
34115934	10.1021/acs.jmedchem.1c00733	Nuclear receptor subfamily 2 group E member 1	3
26735909	10.1016/j.ejmech.2015.12.007	NON-PROTEIN TARGET	2
26735909	10.1016/j.ejmech.2015.12.007	MDA-MB-231	1
26735909	10.1016/j.ejmech.2015.12.007	MCF7	1
26735909	10.1016/j.ejmech.2015.12.007	A549	1
30516990	10.1021/acs.jmedchem.8b00843	No relevant target	1

Data from ChEMBL 36 via Core Engine