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Compound Detail

CHEMBL4459838

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CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5[C@@H]6C[C@@]4(O)[C@@]3(C)[C@]5(CC[C@]6(C)O)COC(=O)/C=C(\CCO1)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459838
Phase Preclinical
Structure Type MOL
InChI Key HGVKMRAJPCHSPC-WBRBWMDKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
1.29
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H38O10
MW 546.61
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.97

Activity Summary

IC50 2 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.01 6.01 970.0 1
SW 1116
CHEMBL614942
 IC50 4.97 4.97 10620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 970.0 nM 6.01 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 10620.0 nM 4.97 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