Compound Detail

CHEMBL1981047

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1981047
Phase	Preclinical
Structure Type	MOL
InChI Key	XKFTZKGMDDZMJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

474.6

MW (Da)

2.64

ALogP

HBA

HBD

93.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C26H30N6O3
MW	474.57
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.34

Activity Summary

Ki 69 meas. best 8.9

EC50 2 meas. best 6.21

IC50 1 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.9	8.9	1.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.8	8.8	1.6	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.6	8.6	2.5	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	8.3	8.3	5.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	8.2	8.2	6.3	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	8.1	8.1	7.9	1
Aurora kinase A CHEMBL4722	Ki	8.1	8.1	7.9	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	8.0	8.0	10.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.9	7.9	12.6	1
Aurora kinase A CHEMBL4722	IC50	7.89	7.89	13.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.8	7.8	15.8	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.8	7.8	15.8	1
Aurora kinase B CHEMBL2185	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	7.7	7.7	19.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.6	7.6	25.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.6	7.6	25.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.5	7.5	31.6	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.5	7.5	31.6	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.4	7.4	39.8	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.4	7.4	39.8	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.3	7.3	50.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.2	7.2	63.1	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.2	7.2	63.1	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.0	7.0	100.0	1
LIM domain kinase 1 CHEMBL3836	Ki	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.0	7.0	100.0	1
Activin receptor type-1 CHEMBL5903	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.8	6.8	158.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.7	6.7	199.5	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.6	6.6	251.2	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.4	6.4	398.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
Epidermal growth factor receptor CHEMBL203	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.3	6.3	501.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase FRK	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	IC50	=	13.0	nM	7.89	Competitive inhibition of Aurora A kinase in human cells using varying ATP level...	28918096
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	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 5	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fes/Fps	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
22889561	10.1016/j.ejmech.2012.07.038	Trypanosoma brucei brucei	5
22889561	10.1016/j.ejmech.2012.07.038	Trypanosoma brucei rhodesiense	2
22889561	10.1016/j.ejmech.2012.07.038	ADMET	1
22889561	10.1016/j.ejmech.2012.07.038	MOLT-4	1
28918096	10.1016/j.ejmech.2017.08.045	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine