Compound Detail

CHEMBL3976280

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COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5CCNCC5)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3976280
Phase	Preclinical
Structure Type	MOL
InChI Key	MOJFGNLMKZRCMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

498.6

MW (Da)

5.06

ALogP

HBA

HBD

77.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H34N6O2
MW	498.63
Aromatic Rings	4
Heavy Atoms	37
NP-Likeness	-1.07

Activity Summary

IC50 12 meas. best 8.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.73	6.63	1.9	3
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.64	6.63	2.3	3
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.53	8.53	3.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.46	7.46	34.7	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.31	5.9267	49.0	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.25	5.25	5623.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	1.862	nM	8.73	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	2.291	nM	8.64	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	2.951	nM	8.53	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	34.67	nM	7.46	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Vascular endothelial growth factor receptor 2	IC50	=	48.98	nM	7.31	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Fibroblast growth factor receptor 1	IC50	=	812.83	nM	6.09	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 3	IC50	=	1000.0	nM	6.0	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 3	IC50	=	5623.41	nM	5.25	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	5623.41	nM	5.25	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Vascular endothelial growth factor receptor 2	IC50	=	5754.4	nM	5.24	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Vascular endothelial growth factor receptor 2	IC50	=	5888.44	nM	5.23	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Fibroblast growth factor receptor 1	IC50	=	8511.38	nM	5.07	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-

Data from ChEMBL 36 via Core Engine