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Compound Detail

CHEMBL1782244

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COc1cc2oc3c(C)c(OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782244
Phase Preclinical
Structure Type MOL
InChI Key MABUETXAZCIAOZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
6.00
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H32O6
MW 452.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.72

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 900.0 nM 6.05 Effect on mitochondrial membrane potential in human HT-29 cells after 2 hrs usin... 21428375

Literature References

PubMed DOI Target Context # Activities
21428375 10.1021/np200051j HT-29 2
21428375 10.1021/np200051j Transcription factor p65 1

Data from ChEMBL 36 via Core Engine