Compound Detail

CHEMBL4870179

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COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4870179
Phase	Preclinical
Structure Type	MOL
InChI Key	LHWABYLWRJNIIY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.43

ALogP

HBA

HBD

70.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	9.92	9.92	0.1	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	9.82	9.82	0.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	9.57	9.57	0.3	1
Unchecked CHEMBL612545	IC50	9.07	8.645	0.9	2
NCI-H1581 CHEMBL1075516	IC50	8.89	8.89	1.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.92	7.92	12.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.62	7.62	24.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.39	6.39	406.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.34	6.34	458.0	1

Parameter	Value	Units	Species
AUC	3968.11	ng.hr.mL-1	Rattus norvegicus
AUC	632.65	ng.hr.mL-1	Macaca fascicularis
CL	8.333	mL.min-1.kg-1	Homo sapiens
CL	10.0	%	Rattus norvegicus
CL	19.0	%	Macaca fascicularis
F	58.0	%	Rattus norvegicus
F	15.0	%	Macaca fascicularis
T1/2	2.8	hr	Rattus norvegicus
T1/2	1.1	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	0.12	nM	9.92	Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat...	34269576
Fibroblast growth factor receptor 2	IC50	=	0.15	nM	9.82	Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat...	34269576
Fibroblast growth factor receptor 3	IC50	=	0.27	nM	9.57	Inhibition of human FGFR3 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat...	34269576
Unchecked	IC50	=	0.86	nM	9.07	Antiproliferative activity against human B49 assessed as inhibition of cell prol...	34269576
NCI-H1581	IC50	=	1.3	nM	8.89	Antiproliferative activity against human NCI-H1581 cells assessed as inhibition ...	34269576
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of phosphorylated FGFR2alpha in human KATO III stomach cancer cell li...	34269576
Mast/stem cell growth factor receptor Kit	IC50	=	12.0	nM	7.92	Inhibition of c-KIT (unknown origin) incubated for 90 mins in presence of ATP by...	34269576
Vascular endothelial growth factor receptor 2	IC50	=	24.0	nM	7.62	Inhibition of human recombinant N-terminal His6-tagged VEGFR2 expressed in bacul...	34269576
Platelet-derived growth factor receptor beta	IC50	=	406.0	nM	6.39	Inhibition of PDGFR-beta (unknown origin) incubated for 90 mins in presence of A...	34269576
High affinity nerve growth factor receptor	IC50	=	458.0	nM	6.34	Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by ...	34269576

PubMed	DOI	Target Context	# Activities
34269576	10.1021/acs.jmedchem.1c00713	ADMET	12
34269576	10.1021/acs.jmedchem.1c00713	Unchecked	2
34269576	10.1021/acs.jmedchem.1c00713	Fibroblast growth factor receptor 1	1
34269576	10.1021/acs.jmedchem.1c00713	Fibroblast growth factor receptor 2	1
34269576	10.1021/acs.jmedchem.1c00713	Fibroblast growth factor receptor 3	1
34269576	10.1021/acs.jmedchem.1c00713	Vascular endothelial growth factor receptor 2	1
34269576	10.1021/acs.jmedchem.1c00713	NCI-H1581	1
34269576	10.1021/acs.jmedchem.1c00713	No relevant target	1
34269576	10.1021/acs.jmedchem.1c00713	Mast/stem cell growth factor receptor Kit	1
34269576	10.1021/acs.jmedchem.1c00713	High affinity nerve growth factor receptor	1
34269576	10.1021/acs.jmedchem.1c00713	Platelet-derived growth factor receptor beta	1

Data from ChEMBL 36 via Core Engine