Compound Detail

CHEMBL220057

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Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220057
Phase	Preclinical
Structure Type	MOL
InChI Key	SPMHGQZFMNZCBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.4

MW (Da)

4.76

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	C21H19N5O
MW	357.42
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.21

Activity Summary

Ki 65 meas. best 9.2

IC50 5 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.2	9.2	0.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.52	8.205	3.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.5	8.5	3.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.3	8.3	5.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.92	7.92	12.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.77	7.77	17.0	2
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.5	7.5	31.6	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.4	7.4	39.8	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.2	7.2	63.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.1	7.1	79.4	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Ki	7.0	7.0	100.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.6	6.6	251.2	1
Aurora kinase A CHEMBL4722	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.3	6.3	501.2	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.1	6.1	794.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.1	6.1	794.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.0	6.0	1000.0	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	5.9	5.9	1258.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.8	5.8	1584.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.8	5.8	1584.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 19 CHEMBL6002	Ki	5.7	5.7	1995.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.7	5.7	1995.3	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.7	5.7	1995.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.7	5.7	1995.3	1
Insulin receptor CHEMBL1981	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2323.23	ng.hr.mL-1	Mus musculus
F	38.0	%	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	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of KDR by HTRF assay	17343372
Receptor-type tyrosine-protein kinase FLT3	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	3.981	nM	8.4	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...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	12.0	nM	7.92	Inhibition of FLT3 by HTRF assay	17343372
Vascular endothelial growth factor receptor 2	IC50	=	13.0	nM	7.89	Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA	17343372
Mast/stem cell growth factor receptor Kit	IC50	=	17.0	nM	7.77	Inhibition of c-Kit by HTRF assay	17343372
Mast/stem cell growth factor receptor Kit	IC50	=	17.0	nM	7.77	Inhibition of c-Kit by HTRF method	19892442
Tyrosine-protein kinase FRK	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	199.53	nM	6.7	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