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Compound Detail

CHEMBL4212081

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COc1ccc(NC[C@]23CC[C@@H]4[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]2C[C@@H](C2=CCOC2=O)O3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212081
Phase Preclinical
Structure Type MOL
InChI Key KDGHENWKXFMUMV-SNUJFIRWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

700.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H61NO8Si
MW 700.00

Activity Summary

IC50 6 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.34 5.34 4610.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4700.0 1
P388
CHEMBL389
 IC50 5.3 5.3 4980.0 1
HT-29
CHEMBL384
 IC50 5.28 5.28 5240.0 1
A549
CHEMBL392
 IC50 5.22 5.22 6080.0 1
KB
CHEMBL398
 IC50 4.75 4.75 17920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4610.0 nM 5.34 Cytotoxicity against rat ASK cells assessed as reduction in cell viability by SR... 28755636
MCF7 IC50 = 4700.0 nM 5.33 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 28755636
P388 IC50 = 4980.0 nM 5.3 Cytotoxicity against mouse P388 cells assessed as reduction in cell viability by... 28755636
HT-29 IC50 = 5240.0 nM 5.28 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 28755636
A549 IC50 = 6080.0 nM 5.22 Cytotoxicity against human A549 cells assessed as reduction in cell viability by... 28755636
KB IC50 = 17920.0 nM 4.75 Cytotoxicity against human KB cells assessed as reduction in cell viability by S... 28755636

Literature References

PubMed DOI Target Context # Activities
28755636 10.1016/j.ejmech.2017.07.035 HT-29 1
28755636 10.1016/j.ejmech.2017.07.035 KB 1
28755636 10.1016/j.ejmech.2017.07.035 P388 1
28755636 10.1016/j.ejmech.2017.07.035 MCF7 1
28755636 10.1016/j.ejmech.2017.07.035 A549 1
28755636 10.1016/j.ejmech.2017.07.035 Unchecked 1

Data from ChEMBL 36 via Core Engine