Compound Detail

CHEMBL4858720

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Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858720
Phase	Preclinical
Structure Type	MOL
InChI Key	JIBBGYSUSKAPDY-KLPPZKSPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

310.4

MW (Da)

2.33

ALogP

HBA

HBD

97.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18N4O2
MW	310.36
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	0.31

Activity Summary

IC50 35 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	7.96	6.82	11.0	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	7.57	7.57	27.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.38	7.38	42.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	7.37	7.37	43.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.29	7.29	51.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.2	7.2	63.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.96	6.96	110.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.89	6.89	130.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.89	6.89	130.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.82	6.82	150.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.47	6.47	340.0	1
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387	IC50	6.43	6.43	370.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.38	6.38	420.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	6.31	6.31	490.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.24	6.24	570.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	6.04	6.04	920.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.02	6.02	960.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	5.96	5.96	1100.0	1
BaF3 CHEMBL614524	IC50	5.89	5.89	1300.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	5.89	5.89	1300.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.82	5.82	1500.0	1
Insulin receptor CHEMBL1981	IC50	5.8	5.8	1600.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.68	5.68	2100.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	5.68	5.68	2100.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	5.66	5.66	2200.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.62	5.62	2400.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.55	5.55	2800.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.36	5.36	4400.0	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	IC50	5.36	5.36	4400.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.29	5.29	5100.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	5.26	5.26	5500.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.24	5.24	5800.0	1
Macrophage-stimulating protein receptor CHEMBL2689	IC50	5.22	5.22	6000.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	5.16	5.16	6900.0	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	=	11.0	nM	7.96	Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 ...	34917254
Fibroblast growth factor receptor 2	IC50	=	27.0	nM	7.57	Inhibition of FGFR2 (unknown origin) expressed in mouse BaF3 cells assessed as r...	34917254
Mast/stem cell growth factor receptor Kit	IC50	=	42.0	nM	7.38	Inhibition of KIT (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Bcr/Abl fusion protein	IC50	=	43.0	nM	7.37	Inhibition of BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as...	34917254
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	51.0	nM	7.29	Inhibition of RET (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Proto-oncogene tyrosine-protein kinase Src	IC50	=	63.0	nM	7.2	Inhibition of SRC (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Vascular endothelial growth factor receptor 1	IC50	=	110.0	nM	6.96	Inhibition of FLT1 (unknown origin) expressed in mouse BaF3 cells assessed as re...	34917254
Tyrosine-protein kinase Lck	IC50	=	130.0	nM	6.89	Inhibition of LCK (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Tyrosine-protein kinase Lyn	IC50	=	130.0	nM	6.89	Inhibition of LYN (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Vascular endothelial growth factor receptor 2	IC50	=	150.0	nM	6.82	Inhibition of KDR (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Platelet-derived growth factor receptor alpha	IC50	=	340.0	nM	6.47	Inhibition of PDGFRalpha (unknown origin) expressed in mouse BaF3 cells assessed...	34917254
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	IC50	=	370.0	nM	6.43	Inhibition of NPM-ALK (unknown origin) expressed in mouse BaF3 cells assessed as...	34917254
Platelet-derived growth factor receptor beta	IC50	=	420.0	nM	6.38	Inhibition of PDGFRbeta (unknown origin) expressed in mouse BaF3 cells assessed ...	34917254
Fibroblast growth factor receptor 3	IC50	=	490.0	nM	6.31	Inhibition of FGFR3 (unknown origin) expressed in mouse BaF3 cells assessed as r...	34917254
Tyrosine-protein kinase Blk	IC50	=	570.0	nM	6.24	Inhibition of BLK (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
NT-3 growth factor receptor	IC50	=	920.0	nM	6.04	Inhibition of TRKC (unknown origin) expressed in mouse BaF3 cells assessed as re...	34917254
Macrophage colony-stimulating factor 1 receptor	IC50	=	960.0	nM	6.02	Inhibition of FMS (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Fibroblast growth factor receptor 4	IC50	=	1100.0	nM	5.96	Inhibition of FGFR4 (unknown origin) expressed in mouse BaF3 cells assessed as r...	34917254
BDNF/NT-3 growth factors receptor	IC50	=	1300.0	nM	5.89	Inhibition of TRKB (unknown origin) expressed in mouse BaF3 cells assessed as re...	34917254
BaF3	IC50	=	1300.0	nM	5.89	Antiproliferative activity against mouse BaF3 cells assessed as reduction in cel...	34917254

Literature References

PubMed	DOI	Target Context	# Activities
34917254	10.1021/acsmedchemlett.1c00450	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	2
34917254	10.1021/acsmedchemlett.1c00450	Tyrosine-protein kinase ZAP-70	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	Vascular endothelial growth factor receptor 2	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	Receptor-type tyrosine-protein kinase FLT3	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
34917254	10.1021/acsmedchemlett.1c00450	NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	1
34917254	10.1021/acsmedchemlett.1c00450	Bcr/Abl fusion protein	1

Data from ChEMBL 36 via Core Engine