Compound Detail

CHEMBL3086102

Enter ChEMBL ID:

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

C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3086102
Phase	Preclinical
Structure Type	MOL
InChI Key	HIGAAWXTGFRHCE-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.7

MW (Da)

4.01

ALogP

HBA

HBD

88.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.52

Kd 1 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Kd	8.85	8.85	1.4	1
Epidermal growth factor receptor CHEMBL203	IC50	8.52	8.1867	3.0	3
Epidermal growth factor receptor CHEMBL2363049	IC50	8.52	8.52	3.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.3	8.3	5.0	1
NCI-H1975 CHEMBL614348	IC50	7.33	7.33	47.0	1
ADMET CHEMBL612558	IC50	5.4	5.1633	4000.0	3

Parameter	Value	Units	Species
AUC	2491.0	ng.hr.mL-1	Rattus norvegicus
AUC	1640.0	ng.hr.mL-1	Rattus norvegicus
CL	166.67	mL.min-1.kg-1	Rattus norvegicus
CL	51.67	mL.min-1.kg-1	Rattus norvegicus
Cmax	1881.74	nM	Rattus norvegicus
Cmax	7192.23	nM	Rattus norvegicus
F	30.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Kd	=	1.4	nM	8.85	Binding affinity to EGFR L858R/T790M double mutant (unknown origin)	24124898
Epidermal growth factor receptor	IC50	=	3.0	nM	8.52	Inhibition of EGFR L851Q mutant (unknown origin)	24124898
Epidermal growth factor receptor	IC50	=	3.0	nM	8.52	Inhibition of EGFR L858R mutant (unknown origin)	24124898
NON-PROTEIN TARGET	IC50	=	5.0	nM	8.3	Antiproliferative activity against human HCC827 cells expressing EGFR E746 to A7...	24124898
Epidermal growth factor receptor	IC50	=	9.2	nM	8.04	Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by F...	24124898
Epidermal growth factor receptor	IC50	=	10.0	nM	8.0	Inhibition of EGFR T790M mutant (unknown origin)	24124898
NCI-H1975	IC50	=	47.0	nM	7.33	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	24124898
ADMET	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human 95-D cells expressing wild-type EGFR af...	24124898
ADMET	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human H1299 cells expressing wild-type EGFR a...	24124898
ADMET	IC50	=	16000.0	nM	4.8	Antiproliferative activity against human H460 cells expressing wild-type EGFR af...	24124898

PubMed	DOI	Target Context	# Activities
24124898	10.1021/jm4012388	Epidermal growth factor receptor	12
24124898	10.1021/jm4012388	Unchecked	9
24124898	10.1021/jm4012388	NCI-H1975	8
24124898	10.1021/jm4012388	Rattus norvegicus	7
24124898	10.1021/jm4012388	ADMET	4
24124898	10.1021/jm4012388	Mus musculus	2
24124898	10.1021/jm4012388	Platelet-derived growth factor receptor beta	1
24124898	10.1021/jm4012388	No relevant target	1
24124898	10.1021/jm4012388	Tyrosine-protein kinase BTK	1
24124898	10.1021/jm4012388	Epithelial discoidin domain-containing receptor 1	1
24124898	10.1021/jm4012388	Receptor-type tyrosine-protein kinase FLT3	1
24124898	10.1021/jm4012388	Mast/stem cell growth factor receptor Kit	1
24124898	10.1021/jm4012388	Tyrosine-protein kinase JAK3	1
24124898	10.1021/jm4012388	Dual specificity mitogen-activated protein kinase kinase 5	1
24124898	10.1021/jm4012388	Proto-oncogene tyrosine-protein kinase receptor Ret	1
24124898	10.1021/jm4012388	Proto-oncogene tyrosine-protein kinase Src	1
24124898	10.1021/jm4012388	Receptor tyrosine-protein kinase erbB-2	1
24124898	10.1021/jm4012388	Receptor tyrosine-protein kinase erbB-3	1
24124898	10.1021/jm4012388	Receptor tyrosine-protein kinase erbB-4	1
24124898	10.1021/jm4012388	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine