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Compound Detail

CHEMBL1080066

16-HYDROXY VERRUCARIN A
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C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080066
Name 16-HYDROXY VERRUCARIN A
Phase Preclinical
Structure Type MOL
InChI Key CHWMTSYJQGXKSR-OTWKOPSSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
1.14
ALogP
10
HBA
2
HBD
141.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H34O10
MW 518.56
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.05

Activity Summary

IC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.77 8.77 1.7 1
SW 1116
CHEMBL614942
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1.7 nM 8.77 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 12.0 nM 7.92 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520

Literature References

PubMed DOI Target Context # Activities
19586689 10.1016/j.ejmech.2009.06.012 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