Compound Detail

CHEMBL1970104

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CC(C)(C)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970104
Phase	Preclinical
Structure Type	MOL
InChI Key	HEUSUIRCBWROMH-UHFFFAOYSA-N

Targets

181

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

290.4

MW (Da)

4.40

ALogP

HBA

HBD

57.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H18N4
MW	290.37
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	-1.27

Activity Summary

Ki 181 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT-3 growth factor receptor CHEMBL5608	Ki	8.2	8.2	6.3	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.1	8.1	7.9	2
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.8	7.8	15.8	2
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.7	7.7	19.9	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.4	7.4	39.8	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.3	7.3	50.1	2
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.3	7.3	50.1	2
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.2	7.2	63.1	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.2	7.2	63.1	2
Aurora kinase B CHEMBL2185	Ki	7.2	7.2	63.1	2
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.1	7.1	79.4	2
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.1	7.1	79.4	2
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.1	7.1	79.4	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.1	7.1	79.4	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.1	7.1	79.4	2
Aurora kinase A CHEMBL4722	Ki	6.9	6.9	125.9	2
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.9	6.9	125.9	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.9	6.9	125.9	2
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.8	6.8	158.5	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.8	6.8	158.5	2
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.8	6.8	158.5	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.8	6.8	158.5	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.8	6.8	158.5	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.7	6.7	199.5	2
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.7	6.7	199.5	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.7	6.7	199.5	2
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.7	6.7	199.5	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.6	6.6	251.2	2
Casein kinase I isoform delta CHEMBL2828	Ki	6.6	6.6	251.2	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.6	6.6	251.2	2
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.6	6.6	251.2	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.6	6.6	251.2	2
PAS domain-containing serine/threonine-protein kinase CHEMBL6054	Ki	6.6	6.6	251.2	2
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.5	6.5	316.2	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.5	6.5	316.2	2
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.5	6.5	316.2	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.5	6.5	316.2	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.5	6.5	316.2	2
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.5	6.5	316.2	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.5	6.5	316.2	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.4	6.4	398.1	2
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.4	6.4	398.1	2
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.4	6.4	398.1	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.4	6.4	398.1	2
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.3	6.3	501.2	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.3	6.3	501.2	2
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.3	6.3	501.2	2
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.3	6.3	501.2	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT-3 growth factor receptor	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine