Compound Detail

CHEMBL539474

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O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL539474
Phase	Preclinical
Structure Type	MOL
InChI Key	JCFJQIHDZHHMQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

281.3

MW (Da)

1.90

ALogP

HBA

HBD

57.6

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H15N3O2
MW	281.31
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.33

Activity Summary

Ki 60 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	7.6	7.6	25.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.5	7.5	31.6	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	7.4	7.4	39.8	1
Aurora kinase A CHEMBL4722	Ki	7.4	7.4	39.8	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	7.1	7.1	79.4	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.1	7.1	79.4	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.9	6.9	125.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.9	6.9	125.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	6.9	6.9	125.9	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	6.8	6.8	158.5	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.7	6.7	199.5	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.6	6.6	251.2	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.6	6.6	251.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.6	6.6	251.2	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.5	6.5	316.2	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.4	6.4	398.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.4	6.4	398.1	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.4	6.4	398.1	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.4	6.4	398.1	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.2	6.2	631.0	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	Ki	6.16	6.16	698.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.1	6.1	794.3	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.1	6.1	794.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.1	6.1	794.3	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.0	6.0	1000.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.9	5.9	1258.9	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	5.9	5.9	1258.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.7	5.7	1995.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase receptor TYRO3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 5	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19553114	10.1016/j.bmcl.2009.06.016	Poly [ADP-ribose] polymerase 1	1

Data from ChEMBL 36 via Core Engine