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Compound Detail

CHEMBL4456411

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COc1cc(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456411
Phase Preclinical
Structure Type MOL
InChI Key JLSVDPQAIKFBTO-OMCRQDLASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.32
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H30O6
MW 402.49
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 2.10

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.82 5.82 1500.0 1
CL1-0
CHEMBL4483232
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32942072
CL1-0 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human CL1-0 cells assessed as reduction in ce... 32942072

Literature References

PubMed DOI Target Context # Activities
31493745 10.1016/j.ejmech.2019.111644 Unchecked 1
32942072 10.1016/j.ejmech.2020.112779 A549 1
32942072 10.1016/j.ejmech.2020.112779 CL1-0 1

Data from ChEMBL 36 via Core Engine