Compound Detail

CHEMBL5288888

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(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5288888
Phase	Preclinical
Structure Type	MOL
InChI Key	WAYSVGLDKMEZLH-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.0

MW (Da)

4.89

ALogP

HBA

HBD

85.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 13 meas. best 10.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	10.57	9.188	0.0	5
BaF3 CHEMBL614524	IC50	9.54	9.2175	0.3	4
Unchecked CHEMBL612545	IC50	9.04	8.9833	0.9	3
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.85	8.85	1.4	1

Parameter	Value	Units	Species
AUC	9497.0	ng.hr.mL-1	Rattus norvegicus
AUC	13861.0	ng.hr.mL-1	Rattus norvegicus
CL	177.88	ml/hr	Rattus norvegicus
CL	139.43	ml/hr	Rattus norvegicus
Cmax	3290.64	nM	Rattus norvegicus
Cmax	16114.0	nM	Rattus norvegicus
F	68.0	%	Rattus norvegicus
MRT	3.58	hr	Rattus norvegicus
MRT	1.89	hr	Rattus norvegicus
T1/2	6.93	hr	Rattus norvegicus
T1/2	0.89	hr	Rattus norvegicus
Tmax	1.33	hr	Rattus norvegicus
Tmax	0.083	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.027	nM	10.57	Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)	36804726
Epidermal growth factor receptor	IC50	=	0.112	nM	9.95	Inhibition of EGFR L858R mutant (unknown origin)	36804726
Epidermal growth factor receptor	IC50	=	0.116	nM	9.94	Inhibition of EGFR A763-Y764 ins FQEA mutant (unknown origin)	36804726
BaF3	IC50	=	0.29	nM	9.54	Antiproliferative activity against mouse BAF3 cells harboring FL-EGFR A763-Y764 ...	36804726
Epidermal growth factor receptor	IC50	=	0.406	nM	9.39	Inhibition of wild type EGFR (unknown origin)	36804726
BaF3	IC50	=	0.62	nM	9.21	Antiproliferative activity against mouse BAF3 cells harboring HER2-P780-Y781 ins...	36804726
BaF3	IC50	=	0.79	nM	9.1	Antiproliferative activity against mouse BAF3 cells harboring FL-EGFR D770-N771 ...	36804726
Unchecked	IC50	=	0.92	nM	9.04	Inhibition of HER2-A775-G776 ins YVMA mutant (unknown origin)	36804726
BaF3	IC50	=	0.95	nM	9.02	Antiproliferative activity against mouse BAF3 cells harboring HER2-A775-G776 ins...	36804726
Unchecked	IC50	=	1.07	nM	8.97	Inhibition of EGFR L858R/T790M double mutant (unknown origin)	36804726
Unchecked	IC50	=	1.16	nM	8.94	Inhibition of HER2-P780-Y781 ins GSP mutant (unknown origin)	36804726
Receptor tyrosine-protein kinase erbB-2	IC50	=	1.42	nM	8.85	Inhibition of HER2 (unknown origin)	36804726
Epidermal growth factor receptor	IC50	=	818.0	nM	6.09	Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)	36804726

PubMed	DOI	Target Context	# Activities
36804726	10.1016/j.bmc.2023.117202	ADMET	15
36804726	10.1016/j.bmc.2023.117202	Unchecked	9
36804726	10.1016/j.bmc.2023.117202	Epidermal growth factor receptor	8
36804726	10.1016/j.bmc.2023.117202	BaF3	8
36804726	10.1016/j.bmc.2023.117202	Receptor tyrosine-protein kinase erbB-2	2
36804726	10.1016/j.bmc.2023.117202	Voltage-gated inwardly rectifying potassium channel KCNH2	1
36804726	10.1016/j.bmc.2023.117202	Receptor tyrosine-protein kinase erbB-4	1
36804726	10.1016/j.bmc.2023.117202	Ephrin type-A receptor 6	1
36804726	10.1016/j.bmc.2023.117202	Tyrosine-protein kinase BTK	1
36804726	10.1016/j.bmc.2023.117202	Ephrin type-A receptor 3	1
36804726	10.1016/j.bmc.2023.117202	Tyrosine-protein kinase TXK	1
36804726	10.1016/j.bmc.2023.117202	Tyrosine-protein kinase Tec	1
36804726	10.1016/j.bmc.2023.117202	Protein-tyrosine kinase 6	1
36804726	10.1016/j.bmc.2023.117202	Tyrosine-protein kinase Blk	1

Data from ChEMBL 36 via Core Engine