Compound Detail

CHEMBL3956164

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3956164
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLIXAXDZDFQVBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

444.5

MW (Da)

4.02

ALogP

HBA

HBD

91.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H28N6O2
MW	444.54
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.22

Activity Summary

IC50 13 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.3	6.824	5.0	5
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.09	6.645	8.1	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.01	8.01	9.8	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	6.93	6.93	117.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.86	6.79	138.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.77	5.77	1698.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.18	5.18	6606.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 3	IC50	=	5.012	nM	8.3	Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect...	-
Fibroblast growth factor receptor 3	IC50	=	6.761	nM	8.17	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 1	IC50	=	8.128	nM	8.09	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	9.772	nM	8.01	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	117.49	nM	6.93	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Vascular endothelial growth factor receptor 2	IC50	=	138.04	nM	6.86	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Fibroblast growth factor receptor 3	IC50	=	181.97	nM	6.74	Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ...	-
Vascular endothelial growth factor receptor 2	IC50	=	190.55	nM	6.72	Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)...	-
NON-PROTEIN TARGET	IC50	=	1698.24	nM	5.77	Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af...	-
Fibroblast growth factor receptor 3	IC50	=	2089.3	nM	5.68	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 3	IC50	=	5888.44	nM	5.23	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 1	IC50	=	6309.57	nM	5.2	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	6606.93	nM	5.18	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-

Data from ChEMBL 36 via Core Engine