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Compound Detail

CHEMBL4544523

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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@@]56OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544523
Phase Preclinical
Structure Type MOL
InChI Key KVPUYIZGNYXVQF-GGWQXSLVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
1.84
ALogP
10
HBA
1
HBD
130.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H34O10
MW 542.58
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.30

Activity Summary

IC50 2 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.25 7.25 56.0 1
SW 1116
CHEMBL614942
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 56.0 nM 7.25 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 200.0 nM 6.7 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520

Literature References

PubMed DOI Target Context # Activities
31117520 10.1021/acs.jnatprod.8b01034 K562 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 1

Data from ChEMBL 36 via Core Engine