Compound Detail

CHEMBL4854822

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CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(O)ccc4F)c4c(N)ncnc43)C2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854822
Phase	Preclinical
Structure Type	MOL
InChI Key	DZPXNXYARLTMGL-GASCZTMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

424.5

MW (Da)

2.39

ALogP

HBA

HBD

100.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H25FN6O2
MW	424.48
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-0.50

Activity Summary

IC50 12 meas. best 9.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	9.27	7.655	0.5	2
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	6.62	6.62	240.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.62	5.62	2400.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.47	5.47	3400.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.46	5.46	3500.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	5.44	5.44	3600.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	5.38	5.38	4200.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.3	5.3	5000.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	5.07	5.07	8500.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.06	5.06	8700.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.03	5.03	9300.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	848.96	ng.hr.mL-1	Mus musculus
AUC	127.34	ng.hr.mL-1	Mus musculus
CL	65.0	mL.min-1.kg-1	Mus musculus
Cmax	6400.0	nM	Mus musculus
Cmax	200.0	nM	Mus musculus
F	4.0	%	Mus musculus
T1/2	1.6	hr	Mus musculus
T1/2	1.3	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	0.54	nM	9.27	Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay	34917254
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	240.0	nM	6.62	Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 ...	34917254
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	920.0	nM	6.04	Inhibition of RET (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2400.0	nM	5.62	Inhibition of SRC (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Mast/stem cell growth factor receptor Kit	IC50	=	3400.0	nM	5.47	Inhibition of KIT (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Tyrosine-protein kinase Lck	IC50	=	3500.0	nM	5.46	Inhibition of LCK (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Tyrosine-protein kinase Blk	IC50	=	3600.0	nM	5.44	Inhibition of BLK (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Bcr/Abl fusion protein	IC50	=	4200.0	nM	5.38	Inhibition of BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as...	34917254
Tyrosine-protein kinase Lyn	IC50	=	5000.0	nM	5.3	Inhibition of LYN (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
BDNF/NT-3 growth factors receptor	IC50	=	8500.0	nM	5.07	Inhibition of TRKB (unknown origin) expressed in mouse BaF3 cells assessed as re...	34917254
Vascular endothelial growth factor receptor 2	IC50	=	8700.0	nM	5.06	Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells asses...	34917254
High affinity nerve growth factor receptor	IC50	=	9300.0	nM	5.03	Inhibition of TRKA (unknown origin) expressed in mouse BaF3 cells assessed as re...	34917254

Literature References

PubMed	DOI	Target Context	# Activities
34917254	10.1021/acsmedchemlett.1c00450	ADMET	9
34917254	10.1021/acsmedchemlett.1c00450	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	2
34917254	10.1021/acsmedchemlett.1c00450	Vascular endothelial growth factor receptor 2	2
34917254	10.1021/acsmedchemlett.1c00450	Proto-oncogene tyrosine-protein kinase receptor Ret	2
34917254	10.1021/acsmedchemlett.1c00450	Receptor-type tyrosine-protein kinase FLT3	1
34917254	10.1021/acsmedchemlett.1c00450	BaF3	1
34917254	10.1021/acsmedchemlett.1c00450	Tyrosine-protein kinase Lck	1
34917254	10.1021/acsmedchemlett.1c00450	Mast/stem cell growth factor receptor Kit	1
34917254	10.1021/acsmedchemlett.1c00450	Tyrosine-protein kinase JAK2	1
34917254	10.1021/acsmedchemlett.1c00450	Insulin receptor	1
34917254	10.1021/acsmedchemlett.1c00450	Insulin-like growth factor 1 receptor	1
34917254	10.1021/acsmedchemlett.1c00450	Macrophage colony-stimulating factor 1 receptor	1
34917254	10.1021/acsmedchemlett.1c00450	Bcr/Abl fusion protein	1
34917254	10.1021/acsmedchemlett.1c00450	Vascular endothelial growth factor receptor 1	1
34917254	10.1021/acsmedchemlett.1c00450	Fibroblast growth factor receptor 4	1
34917254	10.1021/acsmedchemlett.1c00450	Fibroblast growth factor receptor 3	1
34917254	10.1021/acsmedchemlett.1c00450	Fibroblast growth factor receptor 2	1
34917254	10.1021/acsmedchemlett.1c00450	Fibroblast growth factor receptor 1	1
34917254	10.1021/acsmedchemlett.1c00450	Cytoplasmic tyrosine-protein kinase BMX	1
34917254	10.1021/acsmedchemlett.1c00450	Tyrosine-protein kinase Blk	1

Data from ChEMBL 36 via Core Engine