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Compound Detail

CHEMBL1720724

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CC(C)c1cc(C(C)(C)c2ccc(O)c(C(C)C)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1720724
Phase Preclinical
Structure Type MOL
InChI Key IJWIRZQYWANBMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.67
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.76
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H28O2
MW 312.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

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 rabbit skeletal muscle sarco/endoplasmic reticulum calcium ATPase ... 23643898

Literature References

PubMed DOI Target Context # Activities
23643898 10.1016/j.bmc.2013.04.012 Unchecked 1

Data from ChEMBL 36 via Core Engine