Compound Detail

CHEMBL5184717

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COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5184717
Phase	Preclinical
Structure Type	MOL
InChI Key	BDPJWTWTFREFOU-HAZLKTSUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

1125.5

MW (Da)

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Molecular Formula	C62H84N12O6S
MW	1125.50

IC50 3 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCC827 CHEMBL4296422	IC50	7.21	7.21	61.0	1
A-431 CHEMBL614069	IC50	6.08	6.08	840.0	1
NCI-H1975 CHEMBL614348	IC50	6.01	6.01	985.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCC827	IC50	=	61.0	nM	7.21	Antiproliferative activity against human HCC827 cells expressing EGFR deletion19...	35254067
A-431	IC50	=	840.0	nM	6.08	Antiproliferative activity against human A-431 cells expressing EGFR wildtype as...	35254067
NCI-H1975	IC50	=	985.0	nM	6.01	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	35254067

PubMed	DOI	Target Context	# Activities
35254067	10.1021/acs.jmedchem.1c01827	von Hippel-Lindau disease tumor suppressor/EGFR	4
35254067	10.1021/acs.jmedchem.1c01827	NCI-H1975	1
35254067	10.1021/acs.jmedchem.1c01827	HCC827	1
35254067	10.1021/acs.jmedchem.1c01827	A-431	1

Data from ChEMBL 36 via Core Engine