Compound Detail

CHEMBL1970317

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Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970317
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCCJKVBTHCOISJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

458.5

MW (Da)

5.73

ALogP

HBA

HBD

97.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H19FN6OS
MW	458.52
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-1.81

Activity Summary

Ki 61 meas. best 8.9

IC50 4 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.8	8.8	1.6	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.8	8.8	1.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.7	8.7	2.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.52	8.52	3.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.5	8.5	3.2	1
Aurora kinase A CHEMBL4722	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.2	8.2	6.3	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.1	8.1	7.9	1
Aurora kinase B CHEMBL2185	IC50	8.05	8.05	9.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.8	7.8	15.8	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.8	7.8	15.8	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.6	7.6	25.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.5	7.5	31.6	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.4	7.4	39.8	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.3	7.3	50.1	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	7.3	7.3	50.1	2
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.2	7.2	63.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.1	7.1	79.4	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.0	7.0	100.0	1
Insulin receptor CHEMBL1981	Ki	6.9	6.9	125.9	1
LIM domain kinase 1 CHEMBL3836	Ki	6.9	6.9	125.9	1
Activin receptor type-1 CHEMBL5903	Ki	6.7	6.7	199.5	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.7	6.7	199.5	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.6	6.6	251.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.6	6.6	251.2	1
Epidermal growth factor receptor CHEMBL203	Ki	6.5	6.5	316.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.5	6.5	316.2	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 33 CHEMBL6005	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.0	6.0	1000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.0	6.0	1000.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.0	6.0	1000.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.0	6.0	1000.0	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.0	6.0	1000.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	5.9	5.9	1258.9	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.9	5.9	1258.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	44000.0	ng.hr.mL-1	Mus musculus
CL	3.333	mL.min-1.kg-1	Mus musculus
F	78.0	%	Mus musculus
T1/2	3.6	hr	Mus musculus
Vd	0.9	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	1.995	nM	8.7	Inhibition of CSF1R	24900482
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of KDR using 1 mM ATP by HTRF assay	22465635
Tyrosine-protein kinase Blk	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	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...	-
Tyrosine-protein kinase Lyn	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	IC50	=	9.0	nM	8.05	Inhibition of Aurora B using 1 mM ATP by HTRF assay	22465635
Tyrosine-protein kinase Fyn	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
22465635	10.1016/j.bmcl.2012.03.035	Mus musculus	6
22465635	10.1016/j.bmcl.2012.03.035	Aurora kinase B	2
22465635	10.1016/j.bmcl.2012.03.035	Cytochrome P450 3A4	2
22465635	10.1016/j.bmcl.2012.03.035	Vascular endothelial growth factor receptor 2	1
22465635	10.1016/j.bmcl.2012.03.035	HT-1080	1
24900482	10.1021/ml300012r	Macrophage colony-stimulating factor 1 receptor	1
24900482	10.1021/ml300012r	Platelet-derived growth factor receptor alpha	1

Data from ChEMBL 36 via Core Engine