Compound Detail

CHEMBL2005478

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COc1ccc2c(c1)c(-c1cc3nc(Br)cnc3[nH]1)cn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2005478
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBYGBITZFKOQTA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.2

MW (Da)

3.89

ALogP

HBA

HBD

55.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13BrN4O
MW	357.21
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	-0.70

Activity Summary

Ki 40 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.5	7.5	31.6	1
Aurora kinase A CHEMBL4722	Ki	7.3	7.3	50.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.1	7.1	79.4	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.4	6.4	398.1	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.4	6.4	398.1	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.4	6.4	398.1	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.3	6.3	501.2	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.2	6.2	631.0	1
Aurora kinase B CHEMBL2185	Ki	6.2	6.2	631.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	5.8	5.8	1584.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.8	5.8	1584.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	5.8	5.8	1584.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.7	5.7	1995.3	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.6	5.6	2511.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.6	5.6	2511.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 7	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine