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Compound Detail

CHEMBL53581

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COc1ccc2ccc(=O)oc2c1CCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53581
Phase Preclinical
Structure Type MOL
InChI Key JUCKDULTLYEHAA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
3.39
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.78
QED
0
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 C15H18O3
MW 246.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.95

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.33 4.33 47000.0 1
V79
CHEMBL614074
 IC50 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 47000.0 nM 4.33 Anticancer activity against human MCF7 assessed as inhibition of cell growth by ... 21051232
V79 IC50 = 58000.0 nM 4.24 Cytotoxicity against V-79 cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00315-0 V79 1
21051232 10.1016/j.bmcl.2010.10.027 MCF7 1
21051232 10.1016/j.bmcl.2010.10.027 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine