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Compound Detail

CHEMBL4282812

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C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OCc2ccc(COC(=O)[C@@H]3C(C=O)=Cc4cc5c(cc4[C@H]3c3cc(OC)c(OC)c(OC)c3)OCO5)cc2)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282812
Phase Preclinical
Structure Type MOL
InChI Key RJTALJLJDFZYNS-NUKFPLAOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1007.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H62O14
MW 1007.14

Activity Summary

IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MG-63
CHEMBL614347
 IC50 6.82 6.56 150.0 2
MCF7
CHEMBL387
 IC50 5.99 5.99 1030.0 1
HT-29
CHEMBL384
 IC50 5.84 5.84 1440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MG-63 IC50 = 150.0 nM 6.82 Cytotoxicity against human MG63 cells after 72 hrs by MTT assay 29670695
MG-63 IC50 = 500.0 nM 6.3 Cytotoxicity against human MG63 cells after 24 hrs by annexin-V-FITC/propidium i... 29670695
MCF7 IC50 = 1030.0 nM 5.99 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 29670695
HT-29 IC50 = 1440.0 nM 5.84 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 29670695

Literature References

PubMed DOI Target Context # Activities
29670695 10.1021/acsmedchemlett.7b00493 MG-63 9
29670695 10.1021/acsmedchemlett.7b00493 MCF7 2
29670695 10.1021/acsmedchemlett.7b00493 HT-29 2

Data from ChEMBL 36 via Core Engine