Compound Detail

CHEMBL3921469

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COc1cc(OC)cc(N(CCCNC(C)(C)CF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3921469
Phase	Preclinical
Structure Type	MOL
InChI Key	SXYFYNVZTYNDKV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

492.6

MW (Da)

4.91

ALogP

HBA

HBD

77.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H33FN6O2
MW	492.60
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.28

Activity Summary

IC50 11 meas. best 8.93

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.93	7.2833	1.2	3
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.7	6.9433	2.0	3
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.47	8.47	3.4	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.25	8.25	5.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.18	6.55	66.1	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.11	5.11	7762.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	1.175	nM	8.93	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	1.995	nM	8.7	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	3.388	nM	8.47	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	5.623	nM	8.25	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 1	IC50	=	15.85	nM	7.8	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Vascular endothelial growth factor receptor 2	IC50	=	66.07	nM	7.18	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Fibroblast growth factor receptor 3	IC50	=	104.71	nM	6.98	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Vascular endothelial growth factor receptor 2	IC50	=	1202.26	nM	5.92	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Fibroblast growth factor receptor 3	IC50	=	7079.46	nM	5.15	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 1	IC50	=	7585.78	nM	5.12	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	7762.47	nM	5.11	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-

Data from ChEMBL 36 via Core Engine