Compound Detail

CHEMBL3977708

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COc1cc(OC)cc(N(CC#Cc2nccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3977708
Phase	Preclinical
Structure Type	MOL
InChI Key	LIJNMTKCVRVOGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

482.6

MW (Da)

4.69

ALogP

HBA

HBD

78.2

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H22N6O2S
MW	482.57
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	-1.34

Activity Summary

IC50 11 meas. best 8.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.18	7.0367	6.6	3
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.1	7.885	7.9	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	7.99	7.99	10.2	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.54	7.54	28.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.43	5.6333	371.5	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.32	5.32	4786.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	6.607	nM	8.18	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	7.943	nM	8.1	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	10.23	nM	7.99	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 1	IC50	=	20.89	nM	7.68	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 3	IC50	=	21.38	nM	7.67	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 4	IC50	=	28.84	nM	7.54	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Vascular endothelial growth factor receptor 2	IC50	=	371.54	nM	6.43	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Vascular endothelial growth factor receptor 2	IC50	=	4570.88	nM	5.34	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	4786.3	nM	5.32	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Fibroblast growth factor receptor 1	IC50	=	5623.41	nM	5.25	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Vascular endothelial growth factor receptor 2	IC50	=	7413.1	nM	5.13	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-

Data from ChEMBL 36 via Core Engine