Compound Detail

CHEMBL3978453

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COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3978453
Phase	Preclinical
Structure Type	MOL
InChI Key	QECODAPTOHJSRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

476.6

MW (Da)

3.54

ALogP

HBA

HBD

97.6

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	C26H32N6O3
MW	476.58
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-1.12

Activity Summary

IC50 12 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	9.05	8.325	0.9	4
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.84	7.83	1.4	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.55	8.55	2.8	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.11	8.11	7.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.7	6.2467	199.5	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 3	IC50	=	0.8913	nM	9.05	Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect...	-
Fibroblast growth factor receptor 3	IC50	=	1.288	nM	8.89	Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ...	-
Fibroblast growth factor receptor 1	IC50	=	1.445	nM	8.84	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	2.63	nM	8.58	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	2.818	nM	8.55	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	7.762	nM	8.11	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 1	IC50	=	151.36	nM	6.82	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 3	IC50	=	165.96	nM	6.78	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Vascular endothelial growth factor receptor 2	IC50	=	199.53	nM	6.7	Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)...	-
Vascular endothelial growth factor receptor 2	IC50	=	269.15	nM	6.57	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
NON-PROTEIN TARGET	IC50	=	2511.89	nM	5.6	Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af...	-
Vascular endothelial growth factor receptor 2	IC50	=	3388.44	nM	5.47	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-

Data from ChEMBL 36 via Core Engine