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Compound Detail

CHEMBL483371

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CC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483371
Phase Preclinical
Structure Type MOL
InChI Key LQOTXCCXLOWTHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.87
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O5
MW 326.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.59

Activity Summary

IC50 1 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 7.95 7.95 11.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 11.14 nM 7.95 Anticancer activity against human DU145 cells after 72 hrs by XTT assay 18829316

Literature References

PubMed DOI Target Context # Activities
18829316 10.1016/j.bmcl.2008.09.053 DU-145 2

Data from ChEMBL 36 via Core Engine