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Compound Detail

CHEMBL469854

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CC(C)=CCCC1(C)CCc2c(O)cc(O)c(C(=O)C(C)C)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469854
Phase Preclinical
Structure Type MOL
InChI Key YVSXEXZLBOZKPE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.77
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H28O4
MW 332.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.60

Activity Summary

IC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 16500.0 nM 4.78 Antiangiogenic activity in SV-40T transfected human HMEC1 cells assessed as inhi... 23030826

Literature References

PubMed DOI Target Context # Activities
15217276 10.1021/np034051w Fibroblast 2
15217276 10.1021/np034051w ADMET 1
23030826 10.1021/np300237n NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine