Compound Detail

CHEMBL373798

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Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL373798
Phase	Preclinical
Structure Type	MOL
InChI Key	DMTDZFGYURLLKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

361.4

MW (Da)

4.60

ALogP

HBA

HBD

95.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16FN5O
MW	361.38
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.35

Activity Summary

Ki 12 meas. best 9.8

IC50 3 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.8	9.8	0.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	9.8	9.8	0.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	9.6	9.6	0.3	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	9.2	9.2	0.6	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	9.1	9.1	0.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.3	8.3	5.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.82	7.82	15.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.64	7.64	23.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.6	7.6	25.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	0.1585	nM	9.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	0.1585	nM	9.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	0.2512	nM	9.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	IC50	=	15.0	nM	7.82	Inhibition of c-Kit by HTRF assay	17343372
Vascular endothelial growth factor receptor 2	IC50	=	23.0	nM	7.64	Inhibition of KDR by HTRF assay	17343372
Receptor-type tyrosine-protein kinase FLT3	IC50	=	25.0	nM	7.6	Inhibition of FLT3 by HTRF assay	17343372
Tyrosine-protein kinase Blk	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17343372	10.1021/jm061280h	Vascular endothelial growth factor receptor 2	1
17343372	10.1021/jm061280h	Receptor-type tyrosine-protein kinase FLT3	1
17343372	10.1021/jm061280h	Mast/stem cell growth factor receptor Kit	1

Data from ChEMBL 36 via Core Engine