Compound Detail

CHEMBL4092508

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COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4092508
Phase	Preclinical
Structure Type	MOL
InChI Key	PHTNPGCZALDYLD-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

658.6

MW (Da)

5.74

ALogP

HBA

HBD

103.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H34Cl2FN7O4
MW	658.56
Aromatic Rings	3
Heavy Atoms	45
NP-Likeness	-0.86

Activity Summary

IC50 7 meas. best 9.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.11	9.11	0.8	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	9.0	9.0	1.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.84	8.84	1.4	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.29	8.29	5.1	1
NCI-H520 CHEMBL614099	IC50	8.06	8.06	8.7	1
SW780 CHEMBL1075595	IC50	7.79	7.79	16.1	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.11	7.11	78.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.77	nM	9.11	Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day...	28521156
Fibroblast growth factor receptor 1	IC50	=	0.99	nM	9.0	Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ...	28521156
Fibroblast growth factor receptor 2	IC50	=	1.45	nM	8.84	Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue...	28521156
Fibroblast growth factor receptor 3	IC50	=	5.07	nM	8.29	Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ...	28521156
NCI-H520	IC50	=	8.69	nM	8.06	Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ...	28521156
SW780	IC50	=	16.1	nM	7.79	Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day...	28521156
Fibroblast growth factor receptor 4	IC50	=	78.1	nM	7.11	Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338...	28521156

Literature References

PubMed	DOI	Target Context	# Activities
28521156	10.1016/j.ejmech.2017.04.049	Tyrosine-protein kinase ABL1	15
28521156	10.1016/j.ejmech.2017.04.049	Epidermal growth factor receptor	12
28521156	10.1016/j.ejmech.2017.04.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
28521156	10.1016/j.ejmech.2017.04.049	Mast/stem cell growth factor receptor Kit	9
28521156	10.1016/j.ejmech.2017.04.049	Receptor-type tyrosine-protein kinase FLT3	8
28521156	10.1016/j.ejmech.2017.04.049	Unchecked	7
28521156	10.1016/j.ejmech.2017.04.049	Proto-oncogene tyrosine-protein kinase receptor Ret	4
28521156	10.1016/j.ejmech.2017.04.049	ALK tyrosine kinase receptor	3
28521156	10.1016/j.ejmech.2017.04.049	Hepatocyte growth factor receptor	3
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 3	3
28521156	10.1016/j.ejmech.2017.04.049	Leucine-rich repeat serine/threonine-protein kinase 2	2
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 1	2
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 2	2
28521156	10.1016/j.ejmech.2017.04.049	Ribosomal protein S6 kinase alpha-4	2
28521156	10.1016/j.ejmech.2017.04.049	Macrophage colony-stimulating factor 1 receptor	2
28521156	10.1016/j.ejmech.2017.04.049	Serine/threonine-protein kinase B-raf	2
28521156	10.1016/j.ejmech.2017.04.049	Ribosomal protein S6 kinase alpha-5	2
28521156	10.1016/j.ejmech.2017.04.049	Cyclin-dependent kinase 11B	2
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 4	2
28521156	10.1016/j.ejmech.2017.04.049	Tyrosine-protein kinase JAK1	2

Data from ChEMBL 36 via Core Engine