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Compound Detail

CHEMBL4436031

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CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@H]2O)[C@]3(C)[C@]41CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436031
Phase Preclinical
Structure Type MOL
InChI Key LXIQXFWXXPJPEE-KHPOWYRWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
2.50
ALogP
9
HBA
1
HBD
120.9
PSA (Ų)
0.31
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 C29H36O9
MW 528.60
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.29

Activity Summary

IC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.89 8.89 1.3 1
SW 1116
CHEMBL614942
 IC50 8.82 8.82 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1.3 nM 8.89 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 1.5 nM 8.82 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