Compound Detail

CHEMBL374044

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Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL374044
Phase	Preclinical
Structure Type	MOL
InChI Key	HQPNLIKXAPLWBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.4

MW (Da)

4.90

ALogP

HBA

HBD

95.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18FN5O
MW	375.41
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.43

Activity Summary

Ki 12 meas. best 10.1

IC50 5 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	10.1	10.1	0.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	9.4	9.4	0.4	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	9.1	9.1	0.8	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	9.0	9.0	1.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	9.0	9.0	1.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.8	8.8	1.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.4	8.225	4.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.15	8.15	7.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.0	8.0	10.0	2
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 19 CHEMBL6002	Ki	5.7	5.7	1995.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4091.97	ng.hr.mL-1	Mus musculus
F	66.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.07943	nM	10.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of KDR by HTRF assay	17343372
Receptor-type tyrosine-protein kinase FLT3	IC50	=	7.0	nM	8.15	Inhibition of FLT3 by HTRF assay	17343372
Vascular endothelial growth factor receptor 2	IC50	=	9.0	nM	8.05	Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA	17343372
Mast/stem cell growth factor receptor Kit	IC50	=	10.0	nM	8.0	Inhibition of c-Kit by HTRF method	19892442
Mast/stem cell growth factor receptor Kit	IC50	=	10.0	nM	8.0	Inhibition of c-Kit by HTRF assay	17343372
Tyrosine-protein kinase Lyn	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 19	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17343372	10.1021/jm061280h	Mus musculus	3
17343372	10.1021/jm061280h	Vascular endothelial growth factor receptor 2	2
17343372	10.1021/jm061280h	Receptor-type tyrosine-protein kinase FLT3	1
17343372	10.1021/jm061280h	Mast/stem cell growth factor receptor Kit	1
19892442	10.1016/j.ejmech.2009.09.013	Mast/stem cell growth factor receptor Kit	1

Data from ChEMBL 36 via Core Engine