Compound Detail

CHEMBL499797

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CO[C@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCCCCCCCCCCCNC3=C4C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(\C)C(=O)NC(=CC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499797
Phase	Preclinical
Structure Type	MOL
InChI Key	YJRBOLSHRLPJHV-XLUYHZAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1257.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C68H100N6O16
MW	1257.57

Activity Summary

IC50 2 meas. best 6.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	6.53	6.53	296.0	1
MCF7 CHEMBL387	IC50	6.2	6.2	628.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	296.0	nM	6.53	Cytotoxicity against human SKBR3 cells after 24 hrs	18487051
MCF7	IC50	=	628.0	nM	6.2	Cytotoxicity against human MCF7 cells after 24 hrs	18487051

Literature References

PubMed	DOI	Target Context	# Activities
18487051	10.1016/j.bmc.2008.04.070	MCF7	1
18487051	10.1016/j.bmc.2008.04.070	SK-BR-3	1

Data from ChEMBL 36 via Core Engine