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Compound Detail

CHEMBL4530108

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C=C1C(=O)[C@]23[C@H](O)[C@@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530108
Phase Preclinical
Structure Type MOL
InChI Key PSVHVXLCVSKJGM-NIPWPZGFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.40
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H28O5
MW 348.44
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 3.85

Activity Summary

IC50 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CNE
CHEMBL613824
 IC50 5.9 5.9 1260.0 1
CNE-2
CHEMBL4296409
 IC50 5.82 5.82 1520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CNE IC50 = 1260.0 nM 5.9 Cytotoxicity against human CNE1 cells assessed as reduction in cell viability af... 31539776
CNE-2 IC50 = 1520.0 nM 5.82 Cytotoxicity against human CNE2 cells assessed as reduction in cell viability af... 31539776

Literature References

PubMed DOI Target Context # Activities
31539776 10.1016/j.ejmech.2019.111687 CNE-2 1
31539776 10.1016/j.ejmech.2019.111687 CNE 1

Data from ChEMBL 36 via Core Engine