Compound Detail

CHEMBL4640601

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COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4640601
Phase	Preclinical
Structure Type	MOL
InChI Key	YZNIHXUBUWEUCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

459.6

MW (Da)

4.14

ALogP

HBA

HBD

87.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H29N5O3
MW	459.55
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-0.72

Activity Summary

IC50 20 meas. best 7.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	7.43	6.59	37.0	2
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.03	7.03	93.0	1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET CHEMBL3430904	IC50	7.02	7.02	95.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	7.01	7.01	98.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.0	7.0	100.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.96	6.96	110.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.92	6.92	120.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.77	6.77	170.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.4	6.4	400.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.39	6.39	410.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.28	6.28	520.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	6.06	6.06	870.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.04	6.04	910.0	1
TEL/KDR CHEMBL4630759	IC50	5.85	5.85	1400.0	1
LC-2-ad CHEMBL2366260	IC50	5.8	5.8	1600.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.77	5.77	1700.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	5.43	5.43	3700.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.12	5.12	7600.0	1
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387	IC50	5.08	5.08	8300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	37.0	nM	7.43	Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assess...	32292564
Platelet-derived growth factor receptor alpha	IC50	=	93.0	nM	7.03	Inhibition of PDGFRalpha (unknown origin) transfected in mouse Ba/F3 cells asses...	32292564
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET	IC50	=	95.0	nM	7.02	Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells asses...	32292564
Tyrosine-protein kinase Fgr	IC50	=	98.0	nM	7.01	Inhibition of FGR (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Platelet-derived growth factor receptor beta	IC50	=	100.0	nM	7.0	Inhibition of PDGFRbeta (unknown origin) transfected in mouse Ba/F3 cells assess...	32292564
Tyrosine-protein kinase Lck	IC50	=	110.0	nM	6.96	Inhibition of LCK (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Proto-oncogene tyrosine-protein kinase Src	IC50	=	120.0	nM	6.92	Inhibition of SRC (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	170.0	nM	6.77	Inhibition of RET (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Macrophage colony-stimulating factor 1 receptor	IC50	=	400.0	nM	6.4	Inhibition of FMS (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Tyrosine-protein kinase Lyn	IC50	=	410.0	nM	6.39	Inhibition of LYN (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Tyrosine-protein kinase Blk	IC50	=	520.0	nM	6.28	Inhibition of BLK (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Bcr/Abl fusion protein	IC50	=	870.0	nM	6.06	Inhibition of BCR/ABL (unknown origin) transfected in mouse Ba/F3 cells assessed...	32292564
Mast/stem cell growth factor receptor Kit	IC50	=	910.0	nM	6.04	Inhibition of KIT (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
TEL/KDR	IC50	=	1400.0	nM	5.85	Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed...	32292564
LC-2-ad	IC50	=	1600.0	nM	5.8	Cytotoxicity against human LC2/ad cells assessed as reduction in cell viability ...	32292564
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1700.0	nM	5.77	Inhibition of FLT3 (unknown origin) transfected in mouse Ba/F3 cells assessed as...	32292564
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	1800.0	nM	5.75	Inhibition of KIF5B-RET V804M mutant (unknown origin) transfected in mouse Ba/F3...	32292564
Fibroblast growth factor receptor 2	IC50	=	3700.0	nM	5.43	Inhibition of FGFR2 (unknown origin) transfected in mouse Ba/F3 cells assessed a...	32292564
Tyrosine-protein kinase SYK	IC50	=	7600.0	nM	5.12	Inhibition of SYK (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	IC50	=	8300.0	nM	5.08	Inhibition of NPM/ALK (unknown origin) transfected in mouse Ba/F3 cells assessed...	32292564

Literature References

PubMed	DOI	Target Context	# Activities
32292564	10.1021/acsmedchemlett.0c00015	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	2
32292564	10.1021/acsmedchemlett.0c00015	No relevant target	1
32292564	10.1021/acsmedchemlett.0c00015	BaF3	1
32292564	10.1021/acsmedchemlett.0c00015	Mast/stem cell growth factor receptor Kit	1
32292564	10.1021/acsmedchemlett.0c00015	Vascular endothelial growth factor receptor 2	1
32292564	10.1021/acsmedchemlett.0c00015	Tyrosine-protein kinase JAK2	1
32292564	10.1021/acsmedchemlett.0c00015	Insulin receptor	1
32292564	10.1021/acsmedchemlett.0c00015	Insulin-like growth factor 1 receptor	1
32292564	10.1021/acsmedchemlett.0c00015	Macrophage colony-stimulating factor 1 receptor	1
32292564	10.1021/acsmedchemlett.0c00015	Receptor-type tyrosine-protein kinase FLT3	1
32292564	10.1021/acsmedchemlett.0c00015	Vascular endothelial growth factor receptor 1	1
32292564	10.1021/acsmedchemlett.0c00015	Tyrosine-protein kinase Fgr	1
32292564	10.1021/acsmedchemlett.0c00015	Fibroblast growth factor receptor 4	1
32292564	10.1021/acsmedchemlett.0c00015	Fibroblast growth factor receptor 3	1
32292564	10.1021/acsmedchemlett.0c00015	Fibroblast growth factor receptor 2	1
32292564	10.1021/acsmedchemlett.0c00015	Fibroblast growth factor receptor 1	1
32292564	10.1021/acsmedchemlett.0c00015	Cytoplasmic tyrosine-protein kinase BMX	1
32292564	10.1021/acsmedchemlett.0c00015	Tyrosine-protein kinase Blk	1
32292564	10.1021/acsmedchemlett.0c00015	NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	1
32292564	10.1021/acsmedchemlett.0c00015	Bcr/Abl fusion protein	1

Data from ChEMBL 36 via Core Engine