Compound Detail

CHEMBL339856

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339856
Phase	Preclinical
Structure Type	MOL
InChI Key	QNIMLRHYPMIYSE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

522.6

MW (Da)

4.37

ALogP

HBA

HBD

109.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H38N6O4
MW	522.65
Aromatic Rings	3
Heavy Atoms	38
NP-Likeness	-1.18

Activity Summary

IC50 15 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor CHEMBL2095217	IC50	9.0	7.2633	1.0	3
HUVEC CHEMBL613979	IC50	9.0	8.035	1.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.05	8.05	9.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.92	7.6467	12.0	3
Vascular endothelial growth factor receptor CHEMBL2095227	IC50	7.43	7.43	37.0	1
Ovarian cancer cell line CHEMBL613895	IC50	6.04	6.04	920.0	1
C6 CHEMBL614657	IC50	5.51	5.51	3100.0	1
Platelet-derived growth factor receptor (PDGFr) CHEMBL2111344	IC50	5.47	5.47	3400.0	1
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	4.35	4.35	45000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	1.0	nM	9.0	Inhibition of microcapillary growth in HUVEC cells	11063616
Fibroblast growth factor receptor	IC50	=	1.0	nM	9.0	Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation	16000000
Vascular endothelial growth factor receptor 2	IC50	=	9.0	nM	8.05	Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR ...	16000000
Fibroblast growth factor receptor 1	IC50	=	12.0	nM	7.92	Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 ...	16000000
Fibroblast growth factor receptor 1	IC50	=	31.0	nM	7.51	Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer...	11063616
Fibroblast growth factor receptor 1	IC50	=	31.0	nM	7.51	Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob...	16000000
Vascular endothelial growth factor receptor	IC50	=	37.0	nM	7.43	Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio...	16000000
HUVEC	IC50	=	85.0	nM	7.07	Inhibition of in vitro cell Human umbilical vein endothelial (HUVEC) cell prolif...	11063616
Fibroblast growth factor receptor	IC50	=	85.0	nM	7.07	Inhibition of FGF-dependent human umbilical vein endothelial cell proliferation	16000000
Ovarian cancer cell line	IC50	=	920.0	nM	6.04	Inhibition of human ovarian carcinoma (A90) FGF-R overexpressing cell proliferat...	11063616
Fibroblast growth factor receptor	IC50	=	1900.0	nM	5.72	Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation...	16000000
C6	IC50	=	3100.0	nM	5.51	Inhibition of PDGF-dependent rat glioma C6 cell proliferation	11063616
Platelet-derived growth factor receptor (PDGFr)	IC50	=	3400.0	nM	5.47	Inhibition of PDGF-dependent rat glioma cell proliferation	16000000
Platelet-derived growth factor receptor beta	IC50	=	45000.0	nM	4.35	Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer...	11063616
Platelet-derived growth factor receptor beta	IC50	=	45000.0	nM	4.35	Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platel...	16000000

Literature References

PubMed	DOI	Target Context	# Activities
16000000	10.1021/jm0500931	Fibroblast growth factor receptor	3
11063616	10.1021/jm000161d	HUVEC	2
16000000	10.1021/jm0500931	Fibroblast growth factor receptor 1	2
11063616	10.1021/jm000161d	Fibroblast growth factor receptor 1	1
11063616	10.1021/jm000161d	Platelet-derived growth factor receptor beta	1
11063616	10.1021/jm000161d	Proto-oncogene tyrosine-protein kinase Src	1
11063616	10.1021/jm000161d	C6	1
11063616	10.1021/jm000161d	Ovarian cancer cell line	1
16000000	10.1021/jm0500931	Vascular endothelial growth factor receptor 2	1
16000000	10.1021/jm0500931	Platelet-derived growth factor receptor beta	1
16000000	10.1021/jm0500931	Proto-oncogene tyrosine-protein kinase Src	1
16000000	10.1021/jm0500931	Vascular endothelial growth factor receptor	1
16000000	10.1021/jm0500931	Platelet-derived growth factor receptor (PDGFr)	1

Data from ChEMBL 36 via Core Engine