Compound Detail

CHEMBL246356

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CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246356
Phase	Preclinical
Structure Type	MOL
InChI Key	GHRNBCMJJKMYNR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

528.5

MW (Da)

5.57

ALogP

HBA

HBD

111.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H20F4N6O3
MW	528.47
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.51

Activity Summary

IC50 17 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiopoietin-1 receptor CHEMBL4128	IC50	7.8	7.64	16.0	2
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.33	7.02	47.0	2
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.84	6.84	146.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.0	5.685	1002.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.76	5.76	1746.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.66	5.66	2195.0	1
Fibroblast growth factor receptor CHEMBL2095217	IC50	5.27	5.27	5360.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	4.75	4.75	17800.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	4.6	4.6	25000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	4.6	4.6	25000.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	4.6	4.6	25000.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	4.4	4.4	40000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	509.0	ng.hr.mL-1	Rattus norvegicus
CL	14.82	mL.min-1.kg-1	Rattus norvegicus
Cmax	225.18	nM	Rattus norvegicus
F	4.0	%	Rattus norvegicus
MRT	1.5	hr	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiopoietin-1 receptor	IC50	=	16.0	nM	7.8	Inhibition of Tie2 after 90 mins by HTRF assay	17350837
Angiopoietin-1 receptor	IC50	=	33.0	nM	7.48	Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs	17350837
Mitogen-activated protein kinase 14	IC50	=	47.0	nM	7.33	Inhibition of p38-alpha by radioactive filtration assay	17350837
Tyrosine-protein kinase Lck	IC50	=	146.0	nM	6.84	Inhibition of Lck by radioactive filtration assay	17350837
Mitogen-activated protein kinase 14	IC50	=	194.0	nM	6.71	Inhibition of p38-alpha in THP1 cells assessed as TNFalpha levels	17350837
Vascular endothelial growth factor receptor 2	IC50	=	1002.0	nM	6.0	Inhibition of KDR after 90 mins by HTRF assay	17350837
Tyrosine-protein kinase JAK2	IC50	=	1746.0	nM	5.76	Inhibition of Jak2 by radioactive filtration assay	17350837
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2195.0	nM	5.66	Inhibition of Src by radioactive filtration assay	17350837
Vascular endothelial growth factor receptor 2	IC50	=	4300.0	nM	5.37	Inhibition of KDR autophosphorylation in EA.hy926 cells after 2.5 hrs	17350837
Fibroblast growth factor receptor	IC50	=	5360.0	nM	5.27	Inhibition of FGFR by radioactive filtration assay	17350837
Mast/stem cell growth factor receptor Kit	IC50	=	17800.0	nM	4.75	Inhibition of cKit by radioactive filtration assay	17350837
Hepatocyte growth factor receptor	IC50	=	25000.0	nM	4.6	Inhibition of cMet by radioactive filtration assay	17350837
Epidermal growth factor receptor	IC50	=	25000.0	nM	4.6	Inhibition of EGFR by radioactive filtration assay	17350837
Insulin-like growth factor 1 receptor	IC50	=	25000.0	nM	4.6	Inhibition of IGFR1 by radioactive filtration assay	17350837
Tyrosine-protein kinase ZAP-70	IC50	=	25000.0	nM	4.6	Inhibition of Zap70 by radioactive filtration assay	17350837
Tyrosine-protein kinase BTK	IC50	=	25000.0	nM	4.6	Inhibition of BTK by radioactive filtration assay	17350837
Mitogen-activated protein kinase 10	IC50	=	40000.0	nM	4.4	Inhibition of JNK3 by radioactive filtration assay	17350837

Literature References

PubMed	DOI	Target Context	# Activities
17350837	10.1016/j.bmcl.2007.02.067	Rattus norvegicus	7
17350837	10.1016/j.bmcl.2007.02.067	Vascular endothelial growth factor receptor 2	2
17350837	10.1016/j.bmcl.2007.02.067	Mitogen-activated protein kinase 14	2
17350837	10.1016/j.bmcl.2007.02.067	Angiopoietin-1 receptor	2
17350837	10.1016/j.bmcl.2007.02.067	No relevant target	2
17350837	10.1016/j.bmcl.2007.02.067	Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)	1
17350837	10.1016/j.bmcl.2007.02.067	Mitogen-activated protein kinase 10	1
17350837	10.1016/j.bmcl.2007.02.067	Tyrosine-protein kinase BTK	1
17350837	10.1016/j.bmcl.2007.02.067	Tyrosine-protein kinase ZAP-70	1
17350837	10.1016/j.bmcl.2007.02.067	Insulin-like growth factor 1 receptor	1
17350837	10.1016/j.bmcl.2007.02.067	Epidermal growth factor receptor	1
17350837	10.1016/j.bmcl.2007.02.067	Hepatocyte growth factor receptor	1
17350837	10.1016/j.bmcl.2007.02.067	Mast/stem cell growth factor receptor Kit	1
17350837	10.1016/j.bmcl.2007.02.067	Fibroblast growth factor receptor	1
17350837	10.1016/j.bmcl.2007.02.067	Proto-oncogene tyrosine-protein kinase Src	1
17350837	10.1016/j.bmcl.2007.02.067	Tyrosine-protein kinase JAK2	1
17350837	10.1016/j.bmcl.2007.02.067	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine