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Compound Detail

CHEMBL187674

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CCC(C)c1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187674
Phase Preclinical
Structure Type MOL
InChI Key OHOJLMASLIOMNZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.40
ALogP
5
HBA
3
HBD
87.6
PSA (Ų)
0.65
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 C20H20N2O4
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL3536
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 IC50 = 22300.0 nM 4.65 Inhibition of yeast Hsp90 ATPase activity 15955698

Literature References

PubMed DOI Target Context # Activities
15955698 10.1016/j.bmcl.2005.05.046 ATP-dependent molecular chaperone HSP82 2

Data from ChEMBL 36 via Core Engine