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Compound Detail

CHEMBL4453811

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CC(C)=CCOc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453811
Phase Preclinical
Structure Type MOL
InChI Key VLEZMKXDTBPXSL-CNDIJILOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
10.23
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H58O6
MW 670.93
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 1.99

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.92 4.92 12150.0 1
MCF7
CHEMBL387
 IC50 4.73 4.73 18630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 12150.0 nM 4.92 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30500683
MCF7 IC50 = 18630.0 nM 4.73 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