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Compound Detail

CHEMBL4551089

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

Basic Information

ChEMBL ID CHEMBL4551089
Phase Preclinical
Structure Type MOL
InChI Key ALOUDRBVNVHLJD-ODMQFXLVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
2.29
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.30
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 C29H38O9
MW 530.61
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.09

Activity Summary

IC50 2 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.29 6.29 510.0 1
SW 1116
CHEMBL614942
 IC50 5.64 5.64 2270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 510.0 nM 6.29 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 2270.0 nM 5.64 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