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Compound Detail

CHEMBL1080736

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COc1nc(O)c(C(=O)C(C)c2ccccc2)c(O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080736
Phase Preclinical
Structure Type MOL
InChI Key VAVOSTNSAYVXOW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
2.50
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO5
MW 303.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.05

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.1 7.31 8.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.0 nM 8.1 Inhibition of bovine heart sub-mitochondrial membrane SQR assessed as ubiquinol-... 20137945
Unchecked IC50 = 299.0 nM 6.52 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