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Compound Detail

CHEMBL498123

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CN[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498123
Phase Preclinical
Structure Type MOL
InChI Key XUCTUYPXJOLWKI-AWEZNQCLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.65
ALogP
6
HBA
2
HBD
77.0
PSA (Ų)
0.88
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 C20H23NO5
MW 357.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.37

Activity Summary

EC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 6.1 6.1 790.0 1
NCI-H460
CHEMBL396
 EC50 5.96 5.96 1100.0 1
SF-268
CHEMBL613977
 EC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 790.0 nM 6.1 Cytotoxicity against human MCF7 after 3 days by SRB assay 15730238
NCI-H460 EC50 = 1100.0 nM 5.96 Cytotoxicity against human H460 after 3 days by SRB assay 15730238
SF-268 EC50 = 3200.0 nM 5.5 Cytotoxicity against human SF-268 after 3 days by SRB assay 15730238

Literature References

PubMed DOI Target Context # Activities
15730238 10.1021/np0496587 MCF7 1
15730238 10.1021/np0496587 NCI-H460 1
15730238 10.1021/np0496587 SF-268 1
15730238 10.1021/np0496587 Artemia 1
15730238 10.1021/np0496587 Micrococcus luteus 1
15730238 10.1021/np0496587 Mycolicibacterium smegmatis 1
15730238 10.1021/np0496587 Saccharomyces cerevisiae 1
15730238 10.1021/np0496587 Aspergillus niger 1

Data from ChEMBL 36 via Core Engine