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Compound Detail

CHEMBL4588099

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C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)c3c1oc1cc(O)c(O)cc1c3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588099
Phase Preclinical
Structure Type MOL
InChI Key HYNZAJHRFWJBPW-SOPTXASDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

600.8
MW (Da)
8.89
ALogP
6
HBA
2
HBD
104.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H48O6
MW 600.80
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 2.52

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.35 5.35 4500.0 1
K562
CHEMBL385
 IC50 4.98 4.98 10410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 4500.0 nM 5.35 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
K562 IC50 = 10410.0 nM 4.98 Antiproliferative activity against human K562 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