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Compound Detail

CHEMBL3087008

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C#CCOCCOCCOCCOc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc(OCCOCCOCCOC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OCCOCCOCCOC)cc4)c(I)c(C)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3087008
Phase Preclinical
Structure Type MOL
InChI Key HBPSCBPTONDUOV-XHQRYOPUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

1262.8
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H67BF2I2N2O12
MW 1262.77

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.7 7.7 20.0 1
MCF7
CHEMBL387
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 20.0 nM 7.7 Photocytotoxicity against human KB cells overexpressing folate receptor assessed... 24088087
MCF7 IC50 = 60.0 nM 7.22 Photocytotoxicity against human MCF7 cells expressing low level of folate recept... 24088087

Literature References

PubMed DOI Target Context # Activities
24088087 10.1021/jm4009168 MCF7 2
24088087 10.1021/jm4009168 KB 1

Data from ChEMBL 36 via Core Engine