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Compound Detail

CHEMBL1088287

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COc1nc(O)c(C(=O)C2CCCCC2)c(O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088287
Phase Preclinical
Structure Type MOL
InChI Key QLRNWLJYGXFRNB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.27
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19NO5
MW 281.31
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.08

Activity Summary

IC50 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.9 6.325 127.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 127.0 nM 6.9 Inhibition of bovine heart sub-mitochondrial membrane SQR assessed as ubiquinol-... 20137945
Unchecked IC50 = 1780.0 nM 5.75 Inhibition of Septoria nodorum sub-mitochondrial membrane SQR assessed as ubiqui... 20137945

Literature References

PubMed DOI Target Context # Activities
20137945 10.1016/j.bmcl.2010.01.066 Unchecked 2
20137945 10.1016/j.bmcl.2010.01.066 Parastagonospora nodorum 2

Data from ChEMBL 36 via Core Engine