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Compound Detail

CHEMBL462714

DEMECOLCINONE
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COC1=C2c3ccc(OC)c(=O)cc3[C@H]3CC4(C)N3C24C=C(O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462714
Name DEMECOLCINONE
Phase Preclinical
Structure Type MOL
InChI Key JHQXILBWKAUJFN-VGENCSJCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
1.71
ALogP
6
HBA
1
HBD
75.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO5
MW 339.35
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.16

Activity Summary

EC50 3 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
 EC50 4.55 4.55 28400.0 1
MCF7
CHEMBL387
 EC50 4.54 4.54 28700.0 1
NCI-H460
CHEMBL396
 EC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 EC50 = 28400.0 nM 4.55 Cytotoxicity against human SF-268 after 3 days by SRB assay 15730238
MCF7 EC50 = 28700.0 nM 4.54 Cytotoxicity against human MCF7 after 3 days by SRB assay 15730238
NCI-H460 EC50 = 31300.0 nM 4.5 Cytotoxicity against human H460 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