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Compound Detail

CHEMBL447144

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C/C1=C\C(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447144
Phase Preclinical
Structure Type MOL
InChI Key DUKCZSLAWRKJBB-UYHWUTLMSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
2.32
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
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 3.23

Activity Summary

IC50 4 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.15 5.15 7130.0 1
SW 1116
CHEMBL614942
 IC50 5.04 5.04 9060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 7130.0 nM 5.15 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 9060.0 nM 5.04 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520

Literature References

PubMed DOI Target Context # Activities
12027756 10.1021/np010449l NON-PROTEIN TARGET 2
31117520 10.1021/acs.jnatprod.8b01034 K562 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 1

Data from ChEMBL 36 via Core Engine