Compound Detail

CHEMBL4096041

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COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4096041
Phase	Preclinical
Structure Type	MOL
InChI Key	YHIGPAIFBVOPKV-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

640.6

MW (Da)

5.60

ALogP

HBA

HBD

103.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H35Cl2N7O4
MW	640.57
Aromatic Rings	3
Heavy Atoms	44
NP-Likeness	-0.70

Activity Summary

IC50 12 meas. best 9.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.19	9.19	0.7	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	9.08	9.08	0.8	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.97	8.97	1.1	1
NCI-H520 CHEMBL614099	IC50	8.38	8.38	4.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.27	8.27	5.4	1
SW780 CHEMBL1075595	IC50	8.01	8.01	9.7	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.16	7.16	68.7	1
PC-9 CHEMBL614102	IC50	5.9	5.9	1260.0	1
NCI-H460 CHEMBL396	IC50	5.85	5.85	1400.0	1
L02 CHEMBL4296457	IC50	5.72	5.72	1890.0	1
NCI-H1299 CHEMBL612255	IC50	5.61	5.61	2480.0	1
NCI-H661 CHEMBL1075544	IC50	5.56	5.56	2750.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.65	nM	9.19	Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day...	28521156
Fibroblast growth factor receptor 2	IC50	=	0.84	nM	9.08	Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue...	28521156
Fibroblast growth factor receptor 1	IC50	=	1.06	nM	8.97	Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ...	28521156
NCI-H520	IC50	=	4.14	nM	8.38	Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ...	28521156
Fibroblast growth factor receptor 3	IC50	=	5.38	nM	8.27	Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ...	28521156
SW780	IC50	=	9.73	nM	8.01	Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day...	28521156
Fibroblast growth factor receptor 4	IC50	=	68.7	nM	7.16	Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338...	28521156
PC-9	IC50	=	1260.0	nM	5.9	Antiproliferative activity against human PC9 cells after 5 days by SRB assay	28521156
NCI-H460	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human NCI-H460 cells after 5 days by SRB assa...	28521156
L02	IC50	=	1890.0	nM	5.72	Cytotoxicity against human HL7702 cells assessed as cell viability after 72 hrs ...	28521156
NCI-H1299	IC50	=	2480.0	nM	5.61	Antiproliferative activity against human NCI-H1299 cells after 5 days by SRB ass...	28521156
NCI-H661	IC50	=	2750.0	nM	5.56	Antiproliferative activity against human NCI-H661 cells after 5 days by SRB assa...	28521156

Literature References

PubMed	DOI	Target Context	# Activities
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 2	7
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 1	4
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 3	3
28521156	10.1016/j.ejmech.2017.04.049	Unchecked	2
28521156	10.1016/j.ejmech.2017.04.049	SW780	2
28521156	10.1016/j.ejmech.2017.04.049	NCI-H520	2
28521156	10.1016/j.ejmech.2017.04.049	L02	1
28521156	10.1016/j.ejmech.2017.04.049	Fibroblast growth factor receptor 4	1
28521156	10.1016/j.ejmech.2017.04.049	PC-9	1
28521156	10.1016/j.ejmech.2017.04.049	NCI-H661	1
28521156	10.1016/j.ejmech.2017.04.049	NCI-H460	1
28521156	10.1016/j.ejmech.2017.04.049	NCI-H1299	1

Data from ChEMBL 36 via Core Engine