Compound Detail

CHEMBL3087157

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COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCCOCCOCCOCc5cn(CCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3087157
Phase	Preclinical
Structure Type	MOL
InChI Key	YUAAWFWWMFINJT-YEAAFVDGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1860.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C81H98BF2I2N13O19
MW	1860.36

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	6.75	6.75	180.0	1
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	180.0	nM	6.75	Photocytotoxicity against human KB cells overexpressing folate receptor assessed...	24088087
MCF7	IC50	=	1000.0	nM	6.0	Photocytotoxicity against human MCF7 cells expressing low level of folate recept...	24088087

Literature References

PubMed	DOI	Target Context	# Activities
24088087	10.1021/jm4009168	KB	3
24088087	10.1021/jm4009168	MCF7	3
24088087	10.1021/jm4009168	ADMET	2
24088087	10.1021/jm4009168	No relevant target	1

Data from ChEMBL 36 via Core Engine