Compound Detail

CHEMBL5204201

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COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCC(=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	CHEMBL5204201
Phase	Preclinical
Structure Type	MOL
InChI Key	NLHHAISQIXLYLK-GYTYBLAQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1126.4

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H79N13O7S
MW	1126.44

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCC827 CHEMBL4296422	IC50	6.82	6.82	150.0	1
NCI-H1975 CHEMBL614348	IC50	5.56	5.56	2760.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCC827	IC50	=	150.0	nM	6.82	Antiproliferative activity against human HCC827 cells expressing EGFR deletion19...	35254067
NCI-H1975	IC50	=	2760.0	nM	5.56	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	35254067

Literature References

PubMed	DOI	Target Context	# Activities
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