Compound Detail

CHEMBL560813

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N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560813
Phase	Preclinical
Structure Type	MOL
InChI Key	CACMTVGXYAZZNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

333.3

MW (Da)

2.84

ALogP

HBA

HBD

128.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H11N5O3
MW	333.31
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.24

Activity Summary

Ki 29 meas. best 6.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.9	6.9	125.9	2
Casein kinase II subunit alpha CHEMBL3629	Ki	6.9	6.9	125.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.6	6.6	251.2	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.4	6.4	398.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.5	5.5	3162.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.2	5.2	6309.6	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase II subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	125.89	nM	6.9	Inhibition of Chk1	19385614
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19385614	10.1021/jm801444x	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine