Compound Detail

CHEMBL3919730

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COc1cc(OC)cc(N(CCCN2CCC(N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3919730
Phase	Preclinical
Structure Type	MOL
InChI Key	CMQBIUKGSMOTTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

487.6

MW (Da)

3.61

ALogP

HBA

HBD

94.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H33N7O2
MW	487.61
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.36

Activity Summary

IC50 14 meas. best 9.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	9.14	8.04	0.7	2
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.85	7.586	1.4	5
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.71	8.71	1.9	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.29	8.29	5.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.8	7.0867	15.8	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.96	5.96	1096.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.12	5.12	7585.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	0.7244	nM	9.14	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	1.413	nM	8.85	Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect...	-
Fibroblast growth factor receptor 3	IC50	=	1.66	nM	8.78	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	1.95	nM	8.71	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	5.129	nM	8.29	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	8.71	nM	8.06	Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ...	-
Vascular endothelial growth factor receptor 2	IC50	=	15.85	nM	7.8	Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)...	-
Vascular endothelial growth factor receptor 2	IC50	=	19.95	nM	7.7	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Fibroblast growth factor receptor 3	IC50	=	74.13	nM	7.13	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 1	IC50	=	114.82	nM	6.94	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
NON-PROTEIN TARGET	IC50	=	1096.48	nM	5.96	Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af...	-
Vascular endothelial growth factor receptor 2	IC50	=	1737.8	nM	5.76	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	7585.78	nM	5.12	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Fibroblast growth factor receptor 3	IC50	=	7762.47	nM	5.11	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-

Data from ChEMBL 36 via Core Engine