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Compound Detail

CHEMBL451134

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COc1cc(Cc2nc3c(N)ncnc3n2CCCC#CCNCCCCCCCCCCCCCCCCNCC#CCCCn2c(Cc3cc(OC)c(OC)c(OC)c3)nc3c(N)ncnc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451134
Phase Preclinical
Structure Type MOL
InChI Key SQTXIRZJDMHSJY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

1043.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H82N12O6
MW 1043.37

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.8 5.8 1570.0 1
SK-BR-3
CHEMBL613834
 IC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1570.0 nM 5.8 Cytotoxicity against human MCF7 cells after 24 hrs 18487051
SK-BR-3 IC50 = 3180.0 nM 5.5 Cytotoxicity against human SKBR3 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