Compound Detail

CHEMBL4463714

Enter ChEMBL ID:

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

Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4463714
Phase	Preclinical
Structure Type	MOL
InChI Key	GITNDHUJOBXSCE-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

3.78

ALogP

HBA

HBD

135.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.72	8.72	1.9	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.72	8.72	1.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.62	8.57	2.4	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.52	8.52	3.0	1
NCI-H1581 CHEMBL1075516	IC50	7.37	7.37	43.0	1
KG-1 CHEMBL612264	IC50	7.37	7.37	43.0	1
Unchecked CHEMBL612545	IC50	7.37	7.37	43.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.48	4.48	32850.0	1

Parameter	Value	Units	Species
AUC	281.0	ng.hr.mL-1	Mus musculus
AUC	704.0	ng.hr.mL-1	Mus musculus
AUC	704.0	ng.hr.mL-1	Mus musculus
Cmax	566.77	nM	Mus musculus
MRT	3.14	hr	Mus musculus
T1/2	1.05	hr	Mus musculus
T1/2	1.39	hr	Mus musculus
T1/2	3.7	hr	Mus musculus
T1/2	3.7	hr	Mus musculus
Tmax	0.35	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 2	IC50	=	1.9	nM	8.72	Inhibition of human FGFR2 using poly (Glu, Tyr)4:1 as substrate measured after 6...	31335138
Vascular endothelial growth factor receptor 2	IC50	=	1.9	nM	8.72	Inhibition of VEGFR2 (unknown origin)	37209450
Fibroblast growth factor receptor 1	IC50	=	2.4	nM	8.62	Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 6...	31335138
Fibroblast growth factor receptor 1	IC50	=	3.0	nM	8.52	Inhibition of human FGFR1	36324498
Vascular endothelial growth factor receptor 1	IC50	=	3.0	nM	8.52	Inhibition of VEGFR1 (unknown origin)	37209450
KG-1	IC50	=	43.0	nM	7.37	Antiproliferative activity against human KG-1 cells assessed as reduction in cel...	37209450
NCI-H1581	IC50	=	43.0	nM	7.37	Antiproliferative activity against human NCI-H1581 cells assessed as reduction i...	37209450
Unchecked	IC50	=	43.0	nM	7.37	Antiproliferative activity against human UMUC14 cells assessed as reduction in c...	37209450
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	32850.0	nM	4.48	Inhibition of human ERG by patch-clamp method	31335138

PubMed	DOI	Target Context	# Activities
37209450	10.1016/j.ejmech.2023.115495	ADMET	5
36324498	10.1039/d2md00139j	ADMET	4
37209450	10.1016/j.ejmech.2023.115495	NCI-H1581	3
31335138	10.1021/acs.jmedchem.9b00510	No relevant target	2
31335138	10.1021/acs.jmedchem.9b00510	ADMET	2
36324498	10.1039/d2md00139j	NCI-H1581	2
31335138	10.1021/acs.jmedchem.9b00510	Fibroblast growth factor receptor 2	1
31335138	10.1021/acs.jmedchem.9b00510	Voltage-gated inwardly rectifying potassium channel KCNH2	1
36324498	10.1039/d2md00139j	Fibroblast growth factor receptor 1	1
36324498	10.1039/d2md00139j	BaF3	1
31335138	10.1021/acs.jmedchem.9b00510	Fibroblast growth factor receptor 1	1
37209450	10.1016/j.ejmech.2023.115495	Vascular endothelial growth factor receptor 1	1
37209450	10.1016/j.ejmech.2023.115495	Vascular endothelial growth factor receptor 2	1
37209450	10.1016/j.ejmech.2023.115495	SNU-16	1
37209450	10.1016/j.ejmech.2023.115495	KG-1	1
37209450	10.1016/j.ejmech.2023.115495	Unchecked	1
31335138	10.1021/acs.jmedchem.9b00510	KG-1	1

Data from ChEMBL 36 via Core Engine