Compound Detail

CHEMBL169390

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Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL169390
Phase	Preclinical
Structure Type	MOL
InChI Key	BLYRPGBSIKAIAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

294.4

MW (Da)

3.50

ALogP

HBA

HBD

77.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18N4O
MW	294.36
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-0.10

Activity Summary

IC50 41 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	9.0	7.85	1.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	9.0	7.96	1.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.4	8.4	4.0	1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	8.15	7.055	7.0	2
Tyrosine-protein kinase ABL CHEMBL2111414	IC50	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	7.38	7.38	42.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.37	7.37	43.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.24	7.24	58.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	7.24	7.24	58.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.21	7.21	62.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.1	7.1	80.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.85	6.85	140.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.85	6.85	140.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.77	6.77	170.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.75	6.75	180.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.72	6.72	190.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.57	6.57	270.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.32	6.32	480.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	6.29	6.29	510.0	1
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387	IC50	6.06	6.06	870.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.01	6.01	970.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.0	6.0	990.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	5.96	5.96	1100.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.92	5.92	1200.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	5.85	5.85	1400.0	1
Insulin receptor CHEMBL1981	IC50	5.85	5.85	1400.0	1
BaF3 CHEMBL614524	IC50	5.8	5.8	1600.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	5.62	5.62	2400.0	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	IC50	5.6	5.6	2500.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.57	5.57	2700.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	5.54	5.54	2900.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	5.51	5.51	3100.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.31	5.31	4900.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	5.31	5.31	4900.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.22	5.22	6000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.18	5.18	6600.0	1
Macrophage-stimulating protein receptor CHEMBL2689	IC50	5.16	5.16	7000.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	1.0	nM	9.0	Inhibition of c-Src	18722033
Proto-oncogene tyrosine-protein kinase Src	IC50	=	1.0	nM	9.0	Inhibition of p60 c-Src tyrosine kinase activity	11277535
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	4.0	nM	8.4	Inhibition of RET (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	7.0	nM	8.15	Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 ...	34917254
Tyrosine-protein kinase ABL	IC50	=	10.0	nM	8.0	Inhibition of v-Abl tyrosine kinase activity	11277535
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	42.0	nM	7.38	Inhibition of ROS (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Mast/stem cell growth factor receptor Kit	IC50	=	43.0	nM	7.37	Inhibition of KIT (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Bcr/Abl fusion protein	IC50	=	58.0	nM	7.24	Inhibition of BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as...	34917254
Vascular endothelial growth factor receptor 2	IC50	=	58.0	nM	7.24	Inhibition of KDR (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Tyrosine-protein kinase Lck	IC50	=	62.0	nM	7.21	Inhibition of LCK (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Epidermal growth factor receptor	IC50	=	80.0	nM	7.1	Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity	11277535
Proto-oncogene tyrosine-protein kinase Src	IC50	=	120.0	nM	6.92	Inhibition of SRC (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Tyrosine-protein kinase Blk	IC50	=	140.0	nM	6.85	Inhibition of BLK (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Vascular endothelial growth factor receptor 1	IC50	=	140.0	nM	6.85	Inhibition of FLT1 (unknown origin) expressed in mouse BaF3 cells assessed as re...	34917254
Tyrosine-protein kinase Lyn	IC50	=	170.0	nM	6.77	Inhibition of LYN (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254
Platelet-derived growth factor receptor alpha	IC50	=	180.0	nM	6.75	Inhibition of PDGFRalpha (unknown origin) expressed in mouse BaF3 cells assessed...	34917254
Fibroblast growth factor receptor 2	IC50	=	190.0	nM	6.72	Inhibition of FGFR2 (unknown origin) expressed in mouse BaF3 cells assessed as r...	34917254
Proto-oncogene tyrosine-protein kinase Src	IC50	=	200.0	nM	6.7	Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1...	11277535
Platelet-derived growth factor receptor beta	IC50	=	270.0	nM	6.57	Inhibition of PDGFRbeta (unknown origin) expressed in mouse BaF3 cells assessed ...	34917254
Macrophage colony-stimulating factor 1 receptor	IC50	=	480.0	nM	6.32	Inhibition of FMS (unknown origin) expressed in mouse BaF3 cells assessed as red...	34917254

Literature References

PubMed	DOI	Target Context	# Activities
34917254	10.1021/acsmedchemlett.1c00450	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	2
11277535	10.1016/s0960-894x(01)00079-8	Proto-oncogene tyrosine-protein kinase Src	2
34917254	10.1021/acsmedchemlett.1c00450	Cytoplasmic tyrosine-protein kinase BMX	1
34917254	10.1021/acsmedchemlett.1c00450	Tyrosine-protein kinase ZAP-70	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	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
34917254	10.1021/acsmedchemlett.1c00450	Proto-oncogene tyrosine-protein kinase receptor Ret	1
34917254	10.1021/acsmedchemlett.1c00450	BaF3	1
18722033	10.1016/j.ejmech.2008.07.002	Proto-oncogene tyrosine-protein kinase Src	1
11277535	10.1016/s0960-894x(01)00079-8	Tyrosine-protein kinase ABL	1

Data from ChEMBL 36 via Core Engine