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Compound Detail

CHEMBL1076731

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COc1[nH]cc(C(=O)c2ccc(Cl)cc2)c(=O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1076731
Phase Preclinical
Structure Type MOL
InChI Key BOWNKALAWXNHRQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

293.7
MW (Da)
2.28
ALogP
4
HBA
1
HBD
68.4
PSA (Ų)
0.88
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 C14H12ClNO4
MW 293.71
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.47 5.02 3400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of bovine heart sub-mitochondrial membrane SQR assessed as ubiquinol-... 20137945
Unchecked IC50 = 26700.0 nM 4.57 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