Compound Detail

CHEMBL5278656

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COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278656
Phase	Preclinical
Structure Type	MOL
InChI Key	GLRBJDQXLPBXND-HDICACEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

3.61

ALogP

HBA

HBD

101.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.22	7.865	6.0	2
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.77	7.77	17.1	1
NCI-H1581 CHEMBL1075516	IC50	7.61	7.61	24.6	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	7.53	7.53	29.6	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	7.33	7.33	46.7	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.19	7.19	64.3	1
BaF3 CHEMBL614524	IC50	7.08	6.83	82.5	2
Huh-7 CHEMBL614039	IC50	7.02	7.02	94.7	1

Parameter	Value	Units	Species
AUC	175.0	ng.hr.mL-1	Mus musculus
AUC	177.0	ng.hr.mL-1	Mus musculus
AUC	965.0	ng.hr.mL-1	Mus musculus
AUC	1087.0	ng.hr.mL-1	Mus musculus
CL	10.5	mL.min-1.g-1	Homo sapiens
CL	27.5	mL.min-1.g-1	Mus musculus
CL	9.9	mL.min-1.kg-1	Homo sapiens
CL	108.0	mL.min-1.kg-1	Mus musculus
CL	94.17	mL.min-1.kg-1	Mus musculus
Cmax	410.06	nM	Mus musculus
F	61.5	%	Mus musculus
MRT	1.13	hr	Mus musculus
MRT	3.87	hr	Mus musculus
T1/2	2.228	hr	Homo sapiens
T1/2	0.8417	hr	Mus musculus
T1/2	1.3	hr	Mus musculus
T1/2	2.37	hr	Mus musculus
Tmax	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.0	nM	8.22	Cytotoxicity against FGFR2-amplified human KATO III stomach cancer cells assesse...	36480917
Fibroblast growth factor receptor 4	IC50	=	17.1	nM	7.77	Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in...	36480917
NCI-H1581	IC50	=	24.6	nM	7.61	Cytotoxicity against FGFR1-amplified human NCI-H1581 cells assessed as inhibitio...	36480917
Fibroblast growth factor receptor 3	IC50	=	29.6	nM	7.53	Inhibition of FGFR3 (unknown origin) using TK as substrate incubated for 1 hr in...	36480917
Unchecked	IC50	=	30.7	nM	7.51	Inhibition of FGFR4 V550L (unknown origin) using TK as substrate incubated for 1...	36480917
Fibroblast growth factor receptor 2	IC50	=	46.7	nM	7.33	Inhibition of FGFR2 (unknown origin) using TK as substrate incubated for 1 hr in...	36480917
Fibroblast growth factor receptor 1	IC50	=	64.3	nM	7.19	Inhibition of FGFR1 (unknown origin) using TK as substrate incubated for 1 hr in...	36480917
BaF3	IC50	=	82.5	nM	7.08	Cytotoxicity against mouse BaF3 cells expressing wild type TEL-fused FGFR4 asses...	36480917
Huh-7	IC50	=	94.7	nM	7.02	Cytotoxicity against human Huh-7 cells assessed as inhibition of cell growth inc...	36480917
BaF3	IC50	=	260.0	nM	6.58	Cytotoxicity against mouse BaF3 cells expressing TEL-fused FGFR4 V550L mutant as...	36480917

PubMed	DOI	Target Context	# Activities
36480917	10.1021/acs.jmedchem.2c01420	ADMET	20
36480917	10.1021/acs.jmedchem.2c01420	Unchecked	6
36480917	10.1021/acs.jmedchem.2c01420	Fibroblast growth factor receptor 4	4
36480917	10.1021/acs.jmedchem.2c01420	Huh-7	3
36480917	10.1021/acs.jmedchem.2c01420	BaF3	3
36480917	10.1021/acs.jmedchem.2c01420	Fibroblast growth factor receptor 1	1
36480917	10.1021/acs.jmedchem.2c01420	Fibroblast growth factor receptor 2	1
36480917	10.1021/acs.jmedchem.2c01420	Fibroblast growth factor receptor 3	1
36480917	10.1021/acs.jmedchem.2c01420	NCI-H1581	1
36480917	10.1021/acs.jmedchem.2c01420	Janus Kinase (JAK)	1

Data from ChEMBL 36 via Core Engine