Compound Detail

CHEMBL4636995

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COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636995
Phase	Preclinical
Structure Type	MOL
InChI Key	OPRQSQDMYPVYOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

466.6

MW (Da)

3.59

ALogP

HBA

HBD

100.0

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	C23H26N6O3S
MW	466.57
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.09

Activity Summary

IC50 21 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	8.05	8.05	9.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.39	7.39	41.0	1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	6.92	6.565	120.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.68	6.68	210.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.62	6.62	240.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	6.3	6.3	500.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	6.11	6.11	770.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.92	5.92	1200.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.82	5.82	1500.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.8	5.8	1600.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.62	5.62	2400.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	5.52	5.52	3000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.51	5.51	3100.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.42	5.42	3800.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	5.39	5.39	4100.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	5.37	5.37	4300.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	5.36	5.36	4400.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	5.31	5.31	4900.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	5.09	5.09	8200.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.06	5.06	8700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor alpha	IC50	=	9.0	nM	8.05	Inhibition of PDGFRalpha (unknown origin) transfected in mouse Ba/F3 cells asses...	32292564
Platelet-derived growth factor receptor beta	IC50	=	41.0	nM	7.39	Inhibition of PDGFRbeta (unknown origin) transfected in mouse Ba/F3 cells assess...	32292564
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	120.0	nM	6.92	Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assess...	32292564
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	210.0	nM	6.68	Inhibition of RET (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Vascular endothelial growth factor receptor 2	IC50	=	240.0	nM	6.62	Inhibition of KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
NT-3 growth factor receptor	IC50	=	500.0	nM	6.3	Inhibition of TRKC (unknown origin) transfected in mouse Ba/F3 cells assessed as...	32292564
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	610.0	nM	6.21	Inhibition of KIF5B-RET V804M mutant (unknown origin) transfected in mouse Ba/F3...	32292564
BDNF/NT-3 growth factors receptor	IC50	=	770.0	nM	6.11	Inhibition of TRKB (unknown origin) transfected in mouse Ba/F3 cells assessed as...	32292564
Tyrosine-protein kinase Lck	IC50	=	1200.0	nM	5.92	Inhibition of LCK (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Tyrosine-protein kinase Lyn	IC50	=	1500.0	nM	5.82	Inhibition of LYN (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Mast/stem cell growth factor receptor Kit	IC50	=	1600.0	nM	5.8	Inhibition of KIT (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2400.0	nM	5.62	Inhibition of SRC (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Fibroblast growth factor receptor 2	IC50	=	3000.0	nM	5.52	Inhibition of FGFR2 (unknown origin) transfected in mouse Ba/F3 cells assessed a...	32292564
Fibroblast growth factor receptor 1	IC50	=	3100.0	nM	5.51	Inhibition of FGFR1 (unknown origin) transfected in mouse Ba/F3 cells assessed a...	32292564
Tyrosine-protein kinase JAK2	IC50	=	3800.0	nM	5.42	Inhibition of JAK2 (unknown origin) transfected in mouse Ba/F3 cells assessed as...	32292564
Tyrosine-protein kinase Fgr	IC50	=	4100.0	nM	5.39	Inhibition of FGR (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Macrophage colony-stimulating factor 1 receptor	IC50	=	4300.0	nM	5.37	Inhibition of FMS (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	32292564
Fibroblast growth factor receptor 4	IC50	=	4400.0	nM	5.36	Inhibition of FGFR4 (unknown origin) transfected in mouse Ba/F3 cells assessed a...	32292564
Fibroblast growth factor receptor 3	IC50	=	4900.0	nM	5.31	Inhibition of FGFR3 (unknown origin) transfected in mouse Ba/F3 cells assessed a...	32292564
Tyrosine-protein kinase Blk	IC50	=	8200.0	nM	5.09	Inhibition of BLK (unknown origin) transfected in mouse Ba/F3 cells assessed as ...	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	Tyrosine-protein kinase ZAP-70	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