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Compound Detail

CHEMBL4578413

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CC(=O)Oc1cccc2c1C(=O)C1=CC3CC4C(C)(C)OC(CC=C(C)C)(C3=O)C14O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578413
Phase Preclinical
Structure Type MOL
InChI Key WNTSVANYSUIZBI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.97
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 3.01

Activity Summary

IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 4.37 4.37 42410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 42410.0 nM 4.37 Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase prei... 27527413

Literature References

PubMed DOI Target Context # Activities
27527413 10.1016/j.bmc.2016.07.067 Heat shock protein HSP 90-alpha 1

Data from ChEMBL 36 via Core Engine