Compound Detail

CHEMBL289959

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c1ccc(Nc2ncnc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL289959
Phase	Preclinical
Structure Type	MOL
InChI Key	MTSNDBYBIZSILH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

221.3

MW (Da)

3.37

ALogP

HBA

HBD

37.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H11N3
MW	221.26
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-1.26

Activity Summary

Ki 25 meas. best 7.1

IC50 8 meas. best 6.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Ki	7.1	7.1	79.4	1
Epidermal growth factor receptor CHEMBL203	IC50	6.46	6.46	344.0	4
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.5	5.5	3162.3	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	5.3	5.3	5011.9	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	4.97	4.97	10700.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	4.9	4.9	12589.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	4.8	4.8	15848.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	4.7	4.7	19952.6	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	4.7	4.7	19952.6	1
LIM domain kinase 1 CHEMBL3836	Ki	4.6	4.6	25118.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	4.6	4.6	25118.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	4.6	4.6	25118.9	1
Aurora kinase B CHEMBL2185	Ki	4.6	4.6	25118.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	4.5	4.5	31622.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	4.5	4.5	31622.8	1
NCI-H1975 CHEMBL614348	IC50	4.45	4.45	35620.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.45	4.45	35620.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	4.4	4.4	39810.7	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	4.4	4.4	39810.7	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	4.4	4.4	39810.7	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	4.3	4.3	50118.7	1
Activin receptor type-1 CHEMBL5903	Ki	4.3	4.3	50118.7	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	4.2	4.2	63095.7	1
Death-associated protein kinase 3 CHEMBL2468	Ki	4.2	4.2	63095.7	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	4.2	4.2	63095.7	1
HepG2 CHEMBL395	IC50	4.18	4.18	65810.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	4.1	4.1	79432.8	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	4.1	4.1	79432.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	IC50	=	344.0	nM	6.46	Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation...	7658435
Epidermal growth factor receptor	IC50	=	344.0	nM	6.46	Concentration required to inhibit the phosphorylation of a 14-residue fragment o...	8568816
Epidermal growth factor receptor	IC50	=	346.74	nM	6.46	Inhibition of EGFR	18271520
Epidermal growth factor receptor	IC50	=	346.0	nM	6.46	Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolym...	9154973
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 pim-2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	10700.0	nM	4.97	Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst...	30390439
Leukocyte tyrosine kinase receptor	Ki	=	12589.25	nM	4.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	15848.93	nM	4.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	19952.62	nM	4.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	19952.62	nM	4.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	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...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	No relevant target	2
30390439	10.1016/j.ejmech.2018.10.026	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
9154973	10.1021/jm960789h	Epidermal growth factor receptor	1
7658435	10.1021/jm00018a008	Epidermal growth factor receptor	1
11520212	10.1021/jm010888h	Homo sapiens	1
11520212	10.1021/jm010888h	B-cell	1
8568816	10.1021/jm9503613	Epidermal growth factor receptor	1
18271520	10.1021/jm070654j	Epidermal growth factor receptor	1
21215643	10.1016/j.bmc.2010.11.059	Cannabinoid receptor 2	1
21215643	10.1016/j.bmc.2010.11.059	Cannabinoid receptor 1	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

Data from ChEMBL 36 via Core Engine