Compound Detail

CHEMBL5198335

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C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5198335
Phase	Preclinical
Structure Type	MOL
InChI Key	RLLCZBYYTSDTJQ-VHKLOALXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

1026.3

MW (Da)

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Molecular Formula	C56H71N11O6S
MW	1026.32

IC50 3 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCC827 CHEMBL4296422	IC50	7.12	7.12	75.0	1
NCI-H1975 CHEMBL614348	IC50	6.12	6.12	760.0	1
A-431 CHEMBL614069	IC50	5.81	5.81	1550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCC827	IC50	=	75.0	nM	7.12	Antiproliferative activity against human HCC827 cells expressing EGFR deletion19...	35254067
NCI-H1975	IC50	=	760.0	nM	6.12	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	35254067
A-431	IC50	=	1550.0	nM	5.81	Antiproliferative activity against human A-431 cells expressing EGFR wildtype as...	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