Compound Detail

CHEMBL1833992

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COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1833992
Phase	Preclinical
Structure Type	MOL
InChI Key	WPFRNEQAKJNVPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

367.4

MW (Da)

1.83

ALogP

HBA

HBD

103.3

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H21N7O2
MW	367.41
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.91

Activity Summary

IC50 9 meas. best 7.44

Ki 3 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.22	8.22	6.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.44	7.44	36.0	1
TF-1 CHEMBL612552	IC50	7.44	6.64	36.0	4
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.22	7.22	60.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.8	6.8	160.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.22	5.8033	600.0	3
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.64	5.64	2300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	6.0	nM	8.22	Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by sci...	21970471
TF-1	IC50	=	36.0	nM	7.44	Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ...	22221201
Receptor-type tyrosine-protein kinase FLT3	IC50	=	36.0	nM	7.44	Inhibition of human recombinant FLT3 by radiometric assay	22221201
Mast/stem cell growth factor receptor Kit	Ki	=	60.0	nM	7.22	Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by sc...	21970471
TF-1	IC50	=	89.0	nM	7.05	Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil...	22221201
Interleukin-1 receptor-associated kinase 4	Ki	=	160.0	nM	6.8	Inhibition of IRAK4 by spectrophotometry	21970471
TF-1	IC50	=	370.0	nM	6.43	Cytotoxicity against human TF1 cells expressing FLT3 D835Y mutant assessed as ce...	22221201
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Cytotoxicity against human primary leukemia cells isolated from acute myeloid le...	22221201
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Cytotoxicity against human primary leukemia cells isolated from acute myeloid le...	22221201
TF-1	IC50	=	2300.0	nM	5.64	Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell...	22221201
Mast/stem cell growth factor receptor Kit	IC50	=	2300.0	nM	5.64	Inhibition of human recombinant c-Kit by radiometric assay	22221201
NON-PROTEIN TARGET	IC50	=	5900.0	nM	5.23	Cytotoxicity against human primary leukemia cells isolated from acute myeloid le...	22221201

Literature References

PubMed	DOI	Target Context	# Activities
22221201	10.1021/jm201198w	NON-PROTEIN TARGET	4
22221201	10.1021/jm201198w	TF-1	4
21970471	10.1021/jm200712h	Receptor-type tyrosine-protein kinase FLT3	1
21970471	10.1021/jm200712h	Mast/stem cell growth factor receptor Kit	1
21970471	10.1021/jm200712h	Aurora kinase A	1
21970471	10.1021/jm200712h	Tyrosine-protein kinase JAK2	1
21970471	10.1021/jm200712h	Interleukin-1 receptor-associated kinase 4	1
22221201	10.1021/jm201198w	Unchecked	1
22221201	10.1021/jm201198w	Mast/stem cell growth factor receptor Kit	1
22221201	10.1021/jm201198w	Receptor-type tyrosine-protein kinase FLT3	1

Data from ChEMBL 36 via Core Engine