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Compound Detail

CHEMBL4526517

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CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)=C2OC1(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526517
Phase Preclinical
Structure Type MOL
InChI Key MWJAQGNQNOIWHW-HXLDEFLNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

783.1
MW (Da)
12.34
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H62O6
MW 783.06
Aromatic Rings 3
Heavy Atoms 58
NP-Likeness 1.38

Activity Summary

IC50 2 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.97 4.97 10600.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 10600.0 nM 4.97 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30500683
MCF7 IC50 = 15110.0 nM 4.82 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30500683

Literature References

PubMed DOI Target Context # Activities
30500683 10.1016/j.ejmech.2018.11.046 HEL 1
30500683 10.1016/j.ejmech.2018.11.046 K562 1
30500683 10.1016/j.ejmech.2018.11.046 HeLa 1
30500683 10.1016/j.ejmech.2018.11.046 MCF7 1
30500683 10.1016/j.ejmech.2018.11.046 A549 1

Data from ChEMBL 36 via Core Engine