Compound Detail

CHEMBL1835743

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Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835743
Phase	Preclinical
Structure Type	MOL
InChI Key	GXJJTQDCWLONOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

1.96

ALogP

HBA

HBD

94.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.57

Ki 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.92	7.92	12.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.57	7.57	27.0	1
TF-1 CHEMBL612552	IC50	7.57	7.08	27.0	3
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.43	7.43	37.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.39	5.9	410.0	3
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.36	6.36	440.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.23	6.23	590.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.12	6.12	760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	12.0	nM	7.92	Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by sci...	21970471
TF-1	IC50	=	27.0	nM	7.57	Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ...	22221201
Receptor-type tyrosine-protein kinase FLT3	IC50	=	27.0	nM	7.57	Inhibition of human recombinant FLT3 by radiometric assay	22221201
TF-1	IC50	=	28.0	nM	7.55	Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil...	22221201
Mast/stem cell growth factor receptor Kit	Ki	=	37.0	nM	7.43	Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by sc...	21970471
NON-PROTEIN TARGET	IC50	=	410.0	nM	6.39	Cytotoxicity against human primary leukemia cells isolated from acute myeloid le...	22221201
Interleukin-1 receptor-associated kinase 4	Ki	=	440.0	nM	6.36	Inhibition of IRAK4 by spectrophotometry	21970471
NON-PROTEIN TARGET	IC50	=	470.0	nM	6.33	Cytotoxicity against human primary leukemia cells isolated from acute myeloid le...	22221201
Tyrosine-protein kinase JAK2	Ki	=	590.0	nM	6.23	Inhibition of JAK2 by spectrophotometry	21970471
TF-1	IC50	=	760.0	nM	6.12	Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell...	22221201
Mast/stem cell growth factor receptor Kit	IC50	=	760.0	nM	6.12	Inhibition of human recombinant c-Kit by radiometric assay	22221201
NON-PROTEIN TARGET	IC50	=	10500.0	nM	4.98	Cytotoxicity against human primary leukemia cells isolated from acute myeloid le...	22221201

PubMed	DOI	Target Context	# Activities
22221201	10.1021/jm201198w	TF-1	4
22221201	10.1021/jm201198w	NON-PROTEIN TARGET	3
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