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Compound Detail

CHEMBL3781713

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COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781713
Phase Preclinical
Structure Type MOL
InChI Key KTLAGEQAIUSONP-VQHVLOKHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.63
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.25

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 7400.0 nM 5.13 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 26690274

Literature References

PubMed DOI Target Context # Activities
26690274 10.1021/acs.jnatprod.5b00774 MCF7 1
26690274 10.1021/acs.jnatprod.5b00774 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine