Compound Detail

CHEMBL3969446

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COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C5CCNCC5)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3969446
Phase	Preclinical
Structure Type	MOL
InChI Key	OEIJEWDFQMITII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

484.6

MW (Da)

4.98

ALogP

HBA

HBD

77.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H32N6O2
MW	484.60
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-0.98

Activity Summary

IC50 13 meas. best 9.01

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	9.01	6.81	1.0	3
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.99	6.66	1.0	3
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.42	8.42	3.8	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.84	7.84	14.4	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.37	5.9667	42.7	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.27	5.175	5370.3	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 3	IC50	=	0.9772	nM	9.01	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 1	IC50	=	1.023	nM	8.99	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	3.802	nM	8.42	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	14.45	nM	7.84	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Vascular endothelial growth factor receptor 2	IC50	=	42.66	nM	7.37	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Fibroblast growth factor receptor 3	IC50	=	707.95	nM	6.15	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 1	IC50	=	1584.89	nM	5.8	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 3	IC50	=	5370.32	nM	5.27	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Vascular endothelial growth factor receptor 2	IC50	=	5370.32	nM	5.27	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	5370.32	nM	5.27	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Vascular endothelial growth factor receptor 2	IC50	=	5495.41	nM	5.26	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Fibroblast growth factor receptor 1	IC50	=	6456.54	nM	5.19	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	8317.64	nM	5.08	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-

Data from ChEMBL 36 via Core Engine