Compound Detail

CHEMBL117697

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COc1cccc(Nc2ncnc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117697
Phase	Preclinical
Structure Type	MOL
InChI Key	LCYPRFCDTJTQPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

251.3

MW (Da)

3.38

ALogP

HBA

HBD

47.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H13N3O
MW	251.29
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	-1.40

Activity Summary

Ki 21 meas. best 7.3

IC50 5 meas. best 6.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Ki	7.3	7.3	50.1	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.19	6.19	645.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.1	6.1	794.3	1
Epidermal growth factor receptor CHEMBL203	IC50	6.08	6.08	842.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.2	5.2	6309.6	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.1	5.1	7943.3	1
Activin receptor type-1 CHEMBL5903	Ki	5.0	5.0	10000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	4.9	4.9	12589.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	4.9	4.9	12589.2	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.81	4.81	15620.0	1
Aurora kinase B CHEMBL2185	Ki	4.8	4.8	15848.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	4.7	4.7	19952.6	1
HepG2 CHEMBL395	IC50	4.62	4.62	24180.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	4.6	4.6	25118.9	1
LIM domain kinase 1 CHEMBL3836	Ki	4.6	4.6	25118.9	1
NCI-H1975 CHEMBL614348	IC50	4.5	4.5	31320.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	4.4	4.4	39810.7	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	4.3	4.3	50118.7	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	4.3	4.3	50118.7	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	4.3	4.3	50118.7	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	4.2	4.2	63095.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	645.0	nM	6.19	Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst...	30390439
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	IC50	=	842.0	nM	6.08	Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation...	7658435
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activin receptor type-1	Ki	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	12589.25	nM	4.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	12589.25	nM	4.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	15620.0	nM	4.81	Antiproliferative activity against human SMMC7721 cells over expressing EGFR aft...	27118497
Aurora kinase B	Ki	=	15848.93	nM	4.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	19952.62	nM	4.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
HepG2	IC50	=	24180.0	nM	4.62	Antiproliferative activity against human HepG2 cells over expressing EGFR after ...	27118497
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
30390439	10.1016/j.ejmech.2018.10.026	Broad substrate specificity ATP-binding cassette transporter ABCG2	3
30390439	10.1016/j.ejmech.2018.10.026	MDCK-II	3
7658435	10.1021/jm00018a008	Epidermal growth factor receptor	1
27118497	10.1016/j.bmcl.2016.04.032	NON-PROTEIN TARGET	1
27118497	10.1016/j.bmcl.2016.04.032	HepG2	1
27118497	10.1016/j.bmcl.2016.04.032	NCI-H1975	1
30390439	10.1016/j.ejmech.2018.10.026	ADMET	1

Data from ChEMBL 36 via Core Engine