Compound Detail

CHEMBL3956571

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COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3956571
Phase	Preclinical
Structure Type	MOL
InChI Key	PNXHAMDNXPTINS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

409.9

MW (Da)

3.82

ALogP

HBA

HBD

76.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H20ClN5O2
MW	409.88
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.67

Activity Summary

IC50 13 meas. best 8.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.44	7.65	3.6	4
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.91	6.93	12.3	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	7.77	7.77	17.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.14	7.14	72.4	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.04	6.4267	91.2	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.72	5.72	1905.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.37	5.37	4265.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 3	IC50	=	3.631	nM	8.44	Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect...	-
Fibroblast growth factor receptor 3	IC50	=	6.457	nM	8.19	Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 3	IC50	=	12.02	nM	7.92	Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ...	-
Fibroblast growth factor receptor 1	IC50	=	12.3	nM	7.91	Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 2	IC50	=	16.98	nM	7.77	Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Fibroblast growth factor receptor 4	IC50	=	72.44	nM	7.14	Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a...	-
Vascular endothelial growth factor receptor 2	IC50	=	91.2	nM	7.04	Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)...	-
Vascular endothelial growth factor receptor 2	IC50	=	125.89	nM	6.9	Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET...	-
Fibroblast growth factor receptor 3	IC50	=	891.25	nM	6.05	Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
Fibroblast growth factor receptor 1	IC50	=	1122.02	nM	5.95	Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a...	-
NON-PROTEIN TARGET	IC50	=	1905.46	nM	5.72	Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	4265.8	nM	5.37	Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as...	-
Vascular endothelial growth factor receptor 2	IC50	=	4570.88	nM	5.34	Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ...	-

Data from ChEMBL 36 via Core Engine