Compound Detail

CHEMBL1996048

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Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996048
Phase	Preclinical
Structure Type	MOL
InChI Key	AUDNGNGLLRZLDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

308.4

MW (Da)

2.61

ALogP

HBA

HBD

96.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H20N4O
MW	308.39
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.89

Activity Summary

Ki 43 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.4	7.4	39.8	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.2	7.2	63.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.8	6.8	158.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.8	6.8	158.5	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.8	6.8	158.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.6	6.6	251.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.5	6.5	316.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.5	6.5	316.2	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.5	6.5	316.2	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.4	6.4	398.1	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.4	6.4	398.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.4	6.4	398.1	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.2	6.2	631.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.2	6.2	631.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.1	6.1	794.3	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.1	6.1	794.3	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.1	6.1	794.3	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.1	6.1	794.3	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	5.9	5.9	1258.9	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.7	5.7	1995.3	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.7	5.7	1995.3	1
Protein kinase C gamma type CHEMBL2938	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.5	5.5	3162.3	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.5	5.5	3162.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	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	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1D	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine