Compound Detail

CHEMBL373882

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CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL373882
Phase	Preclinical
Structure Type	MOL
InChI Key	HHKGVQGXRGQBBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

598.6

MW (Da)

5.57

ALogP

HBA

HBD

108.4

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H30F4N8O2
MW	598.61
Aromatic Rings	4
Heavy Atoms	43
NP-Likeness	-1.73

Activity Summary

IC50 29 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiopoietin-1 receptor CHEMBL4128	IC50	7.52	7.365	30.0	2
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.03	6.03	927.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.96	5.96	1100.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.89	5.89	1280.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.71	5.71	1940.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.43	5.43	3700.0	1
Insulin receptor CHEMBL1981	IC50	5.38	5.38	4200.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.31	5.31	4900.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.24	5.24	5750.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.11	5.11	7800.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.08	5.08	8300.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	5.08	5.08	8300.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.08	5.08	8300.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.08	5.08	8300.0	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	4.6	4.6	25000.0	1
Aurora kinase A CHEMBL4722	IC50	4.6	4.6	25000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.6	4.6	25000.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	4.6	4.6	25000.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.6	4.6	25000.0	1
Tyrosine-protein kinase CSK CHEMBL2634	IC50	4.6	4.6	25000.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	4.4	4.4	40000.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	4.0	4.0	100000.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	4.0	4.0	100000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2640.0	ng.hr.mL-1	Rattus norvegicus
CL	21.67	mL.min-1.kg-1	Rattus norvegicus
CL	21.67	mL.min-1.kg-1	Rattus norvegicus
Cmax	868.68	nM	Rattus norvegicus
F	31.0	%	Rattus norvegicus
T1/2	1.6	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiopoietin-1 receptor	IC50	=	30.0	nM	7.52	Inhibition of Tie2 by HTRF assay	17253678
Angiopoietin-1 receptor	IC50	=	62.0	nM	7.21	Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells	17253678
Insulin-like growth factor 1 receptor	IC50	=	927.0	nM	6.03	Inhibition of IGFR1	17253678
Tyrosine-protein kinase Lck	IC50	=	1100.0	nM	5.96	Inhibition of Lck	17253678
Tyrosine-protein kinase ABL1	IC50	=	1280.0	nM	5.89	Inhibition of Abl	17253678
Platelet-derived growth factor receptor beta	IC50	=	1940.0	nM	5.71	Inhibition of PDGFR	17253678
Mitogen-activated protein kinase 14	IC50	=	3700.0	nM	5.43	Inhibition of p38alpha	17253678
Insulin receptor	IC50	=	4200.0	nM	5.38	Inhibition of INSR	17253678
Tyrosine-protein kinase Lyn	IC50	=	4900.0	nM	5.31	Inhibition of Lyn	17253678
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5750.0	nM	5.24	inhibition of Src	17253678
Vascular endothelial growth factor receptor 2	IC50	=	7800.0	nM	5.11	Inhibition of KDR by HTRF assay	17253678
Tyrosine-protein kinase Fgr	IC50	=	8300.0	nM	5.08	Inhibition of Fgr	17253678
High affinity nerve growth factor receptor	IC50	=	8300.0	nM	5.08	Inhibition of TrkA	17253678
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	8300.0	nM	5.08	Inhibition of RET	17253678
Ephrin type-B receptor 4	IC50	=	8300.0	nM	5.08	Inhibition of EPHB4	17253678
Tyrosine-protein kinase ITK/TSK	IC50	=	25000.0	nM	4.6	Inhibition of Itk	17253678
Tyrosine-protein kinase ZAP-70	IC50	=	25000.0	nM	4.6	Inhibition of ZAP70	17253678
Tyrosine-protein kinase SYK	IC50	=	25000.0	nM	4.6	Inhibition of SYK	17253678
Hepatocyte growth factor receptor	IC50	=	25000.0	nM	4.6	Inhibition of c-Met	17253678
Macrophage colony-stimulating factor 1 receptor	IC50	=	25000.0	nM	4.6	Inhibition of c-fms	17253678

Literature References

PubMed	DOI	Target Context	# Activities
17253678	10.1021/jm061107l	Rattus norvegicus	8
17253678	10.1021/jm061107l	Angiopoietin-1 receptor	4
17253678	10.1021/jm061107l	No relevant target	4
17253678	10.1021/jm061107l	Plasma	3
17253678	10.1021/jm061107l	Mus musculus	3
17253678	10.1021/jm061107l	Unchecked	2
17253678	10.1021/jm061107l	Cyclin-dependent kinase 5	1
17253678	10.1021/jm061107l	Mitogen-activated protein kinase 10	1
17253678	10.1021/jm061107l	Mitogen-activated protein kinase 14	1
17253678	10.1021/jm061107l	Tyrosine-protein kinase ITK/TSK	1
17253678	10.1021/jm061107l	Tyrosine-protein kinase ABL1	1
17253678	10.1021/jm061107l	Proto-oncogene tyrosine-protein kinase Src	1
17253678	10.1021/jm061107l	Tyrosine-protein kinase ZAP-70	1
17253678	10.1021/jm061107l	Tyrosine-protein kinase SYK	1
17253678	10.1021/jm061107l	Ephrin type-B receptor 4	1
17253678	10.1021/jm061107l	Insulin receptor	1
17253678	10.1021/jm061107l	Hepatocyte growth factor receptor	1
17253678	10.1021/jm061107l	RAC-alpha serine/threonine-protein kinase	1
17253678	10.1021/jm061107l	Platelet-derived growth factor receptor beta	1
17253678	10.1021/jm061107l	Macrophage colony-stimulating factor 1 receptor	1

Data from ChEMBL 36 via Core Engine