Compound Detail

CHEMBL3964931

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COc1cc(OC)cc(N(CC#Cc2nccnc2Cl)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3964931
Phase	Preclinical
Structure Type	MOL
InChI Key	XWGYUZGILVRSRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

512.0

MW (Da)

4.68

ALogP

HBA

HBD

91.1

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	C27H22ClN7O2
MW	511.97
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.29

Activity Summary

IC50 13 meas. best 7.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.9	6.6767	12.6	3
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	7.8	7.8	15.8	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	7.74	6.64	18.2	3
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.28	7.28	52.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.44	5.8067	363.1	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.42	5.415	3801.9	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	12.59	nM	7.9	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	15.85	nM	7.8	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	18.2	nM	7.74	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	52.48	nM	7.28	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	141.25	nM	6.85	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 1	IC50	=	218.78	nM	6.66	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Vascular endothelial growth factor receptor 2	IC50	=	363.08	nM	6.44	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Vascular endothelial growth factor receptor 2	IC50	=	3162.28	nM	5.5	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Vascular endothelial growth factor receptor 2	IC50	=	3311.31	nM	5.48	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Fibroblast growth factor receptor 1	IC50	=	3388.44	nM	5.47	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	3801.89	nM	5.42	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	3890.45	nM	5.41	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Fibroblast growth factor receptor 3	IC50	=	4677.35	nM	5.33	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-

Data from ChEMBL 36 via Core Engine