Compound Detail

CHEMBL5439595

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5439595
Phase	Preclinical
Structure Type	MOL
InChI Key	RJOWKASSFBQDER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.0

MW (Da)

5.87

ALogP

HBA

HBD

92.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.74	8.74	1.8	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.51	8.51	3.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.0	8.0	9.9	1
Huh-7 CHEMBL614039	IC50	7.9	7.9	12.6	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	7.8	7.8	16.0	1
Hep 3B2 CHEMBL4296437	IC50	7.28	7.28	52.6	1
SNU-16 CHEMBL613529	IC50	5.75	5.75	1800.0	1

Parameter	Value	Units	Species
AUC	570.0	ng.hr.mL-1	Rattus norvegicus
AUC	572.0	ng.hr.mL-1	Rattus norvegicus
AUC	1731.0	ng.hr.mL-1	Rattus norvegicus
AUC	1966.0	ng.hr.mL-1	Rattus norvegicus
AUC	7915.0	ng.hr.mL-1	Rattus norvegicus
AUC	14861.0	ng.hr.mL-1	Rattus norvegicus
AUC	28090.0	ng.hr.mL-1	Rattus norvegicus
AUC	7947.0	ng.hr.mL-1	Rattus norvegicus
AUC	14875.0	ng.hr.mL-1	Rattus norvegicus
AUC	28183.0	ng.hr.mL-1	Rattus norvegicus
CL	46.7	mL.min-1.g-1	Homo sapiens
CL	58.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	3523.86	nM	Rattus norvegicus
Cmax	3458.6	nM	Rattus norvegicus
Cmax	11644.47	nM	Rattus norvegicus
Cmax	15337.22	nM	Rattus norvegicus
Cmax	27964.38	nM	Rattus norvegicus
F	60.69	%	Rattus norvegicus
T1/2	1.032	hr	Homo sapiens
T1/2	0.26	hr	Rattus norvegicus
T1/2	2.48	hr	Rattus norvegicus
T1/2	3.22	hr	Rattus norvegicus
T1/2	2.42	hr	Rattus norvegicus
T1/2	1.36	hr	Rattus norvegicus
Tmax	0.08	hr	Rattus norvegicus
Tmax	0.25	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 4	IC50	=	1.8	nM	8.74	Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate...	37335602
Fibroblast growth factor receptor 2	IC50	=	3.1	nM	8.51	Inhibition of FGFR2 (unknown origin) incubated for 10 mins followed by substrate...	37335602
Fibroblast growth factor receptor 1	IC50	=	9.9	nM	8.0	Inhibition of FGFR1 (unknown origin) incubated for 10 mins followed by substrate...	37335602
Huh-7	IC50	=	12.63	nM	7.9	Antiproliferative activity against human Huh-7 cells incubated for 72 hrs by Cel...	37335602
Fibroblast growth factor receptor 3	IC50	=	16.0	nM	7.8	Inhibition of FGFR3 (unknown origin) incubated for 10 mins followed by substrate...	37335602
Hep 3B2	IC50	=	52.6	nM	7.28	Antiproliferative activity against human Hep3B cells incubated for 72 hrs by Cel...	37335602
SNU-16	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human SNU-16 cells incubated for 72 hrs by Ce...	37335602

PubMed	DOI	Target Context	# Activities
37335602	10.1021/acs.jmedchem.3c00455	ADMET	38
37335602	10.1021/acs.jmedchem.3c00455	Huh-7	5
37335602	10.1021/acs.jmedchem.3c00455	No relevant target	2
37335602	10.1021/acs.jmedchem.3c00455	NCI-H1581	2
37335602	10.1021/acs.jmedchem.3c00455	Fibroblast growth factor receptor 2	1
37335602	10.1021/acs.jmedchem.3c00455	Fibroblast growth factor receptor 1	1
37335602	10.1021/acs.jmedchem.3c00455	Fibroblast growth factor receptor 4	1
37335602	10.1021/acs.jmedchem.3c00455	Hep 3B2	1
37335602	10.1021/acs.jmedchem.3c00455	Fibroblast growth factor receptor 3	1
37335602	10.1021/acs.jmedchem.3c00455	Unchecked	1
37335602	10.1021/acs.jmedchem.3c00455	MV4-11	1
37335602	10.1021/acs.jmedchem.3c00455	HT-29	1
37335602	10.1021/acs.jmedchem.3c00455	A549	1
37335602	10.1021/acs.jmedchem.3c00455	MCF7	1
37335602	10.1021/acs.jmedchem.3c00455	SNU-16	1

Data from ChEMBL 36 via Core Engine