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Compound Detail

CHEMBL414281

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COc1ccc(OC)c(C(=O)O[C@H]2C3[C@](C)(C(=O)[C@H](OC(=O)CCOCCOCCOCCOCCSSC)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C4(C)C)C(O)C[C@H]2OC[C@@]32OC(C)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414281
Phase Preclinical
Structure Type MOL
InChI Key XXDASKLAJQGSPU-OOFGTLGUSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1156.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H81NO21S2
MW 1156.37

Activity Summary

IC50 8 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.22 9.76 0.1 2
A549
CHEMBL392
 IC50 9.54 9.54 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.35 9.2 0.5 2
Breast carcinoma cell
CHEMBL614026
 IC50 8.8 8.8 1.6 1
MDR
CHEMBL614125
 IC50 8.74 8.74 1.8 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.06 nM 10.22 In vitro inhibitory concentration that inhibits 50% of the growth of MCF-7 human... 15369381
A549 IC50 = 0.29 nM 9.54 In vitro inhibitory concentration that inhibits 50% of the growth of A549 non sm... 15369381
NON-PROTEIN TARGET IC50 = 0.45 nM 9.35 Inhibitory concentration that inhibits 50% of the growth of Namalwa Burkitts lym... 15369381
MCF7 IC50 = 0.5 nM 9.3 Inhibitory concentration that inhibits 50% of the growth of MCF-7 human breast c... 15369381
NON-PROTEIN TARGET IC50 = 0.9 nM 9.05 Inhibitory concentration that inhibits 50% of the growth of Namalwa MDR Burkitts... 15369381
Breast carcinoma cell IC50 = 1.6 nM 8.8 Inhibitory concentration that inhibits 50% of the growth of LCC6/P9 human breast... 15369381
MDR IC50 = 1.8 nM 8.74 Inhibitory concentration that inhibits 50% of the growth of LGM MDR human breast... 15369381
NCI/ADR-RES IC50 = 19.0 nM 7.72 Inhibitory concentration that inhibits 50% of the growth of NCI ADR RES human br... 15369381

Literature References

PubMed DOI Target Context # Activities
15369381 10.1021/jm049705s Panel breast (Carcinoma cell lines) 3
15369381 10.1021/jm049705s No relevant target 3
15369381 10.1021/jm049705s NON-PROTEIN TARGET 2
15369381 10.1021/jm049705s MCF7 2
15369381 10.1021/jm049705s A549 1
15369381 10.1021/jm049705s NCI/ADR-RES 1
15369381 10.1021/jm049705s Breast carcinoma cell 1
15369381 10.1021/jm049705s MDR 1

Data from ChEMBL 36 via Core Engine