Compound Detail

CHEMBL1996817

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CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996817
Phase	Preclinical
Structure Type	MOL
InChI Key	GDYZFFBMSBDTAA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

267.3

MW (Da)

3.80

ALogP

HBA

HBD

50.8

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	C16H17N3O
MW	267.33
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.69

Activity Summary

Ki 79 meas. best 7.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.9	7.9	12.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.9	7.9	12.6	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.8	7.8	15.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.7	7.7	19.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.7	7.7	19.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.5	7.5	31.6	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	7.4	7.4	39.8	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.4	7.4	39.8	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	7.3	7.3	50.1	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase FRK CHEMBL4223	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
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.7	6.7	199.5	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.6	6.6	251.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.5	6.5	316.2	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.5	6.5	316.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.4	6.4	398.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.4	6.4	398.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.3	6.3	501.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.3	6.3	501.2	1
Insulin receptor CHEMBL1981	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.3	6.3	501.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.3	6.3	501.2	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.3	6.3	501.2	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.2	6.2	631.0	1
Aurora kinase B CHEMBL2185	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
STE20-like serine/threonine-protein kinase	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	100.0	nM	7.0	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...	-
Tyrosine-protein kinase Fyn	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...	-
Cyclin-dependent kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine