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Compound Detail

CHEMBL3809846

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CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1OC(=O)C(O)=C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809846
Phase Preclinical
Structure Type MOL
InChI Key QAQJMLQRFWZOBN-PBVYKCSPSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.62
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H38O7
MW 414.54
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.92

Activity Summary

IC50 4 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.64 4.485 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23000.0 nM 4.64 Inhibition of bovine testis hyaluronidase using hyaluronic acid as substrate pre... 27165854
Unchecked IC50 = 47000.0 nM 4.33 Inhibition of bovine testis hyaluronidase using hyaluronic acid as substrate pre... 27165854

Literature References

PubMed DOI Target Context # Activities
27165854 10.1016/j.bmcl.2016.04.082 Unchecked 5

Data from ChEMBL 36 via Core Engine