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Compound Detail

CHEMBL376657

DYSOSMAROL
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COc1cc(O)cc([C@@H](O)[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376657
Name DYSOSMAROL
Phase Preclinical
Structure Type MOL
InChI Key PMLAAAIZDRPWMW-SMOSDQRPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.14
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O7
MW 376.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.67

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.8 4.8 16000.0 1
LNCaP
CHEMBL612518
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 16000.0 nM 4.8 Cytotoxicity against androgen sensitive human LNCaP cells 17256902
PC-3 IC50 = 16000.0 nM 4.8 Cytotoxicity against androgen-independent human PC3 cells 17256902

Literature References

PubMed DOI Target Context # Activities
17256902 10.1021/np060430o LNCaP 1
17256902 10.1021/np060430o PC-3 1

Data from ChEMBL 36 via Core Engine