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Compound Detail

CHEMBL521045

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CCC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)CC)cc(C)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521045
Phase Preclinical
Structure Type MOL
InChI Key IXWKQMFBJPOLJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.40
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.52
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 C21H18O6
MW 366.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.42

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 14800.0 nM 4.83 Cytotoxicity against MDR1 Pgp under-expressing human HCT116 cells after 24 hrs b... 17949858

Literature References

PubMed DOI Target Context # Activities
17949858 10.1016/j.ejmech.2007.08.009 HCT-116 1
17949858 10.1016/j.ejmech.2007.08.009 HepG2 1

Data from ChEMBL 36 via Core Engine