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Compound Detail

CHEMBL498122

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COc1ccc2c(c1O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498122
Phase Preclinical
Structure Type MOL
InChI Key DMFNBXZGZQLZMS-AWEZNQCLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.22
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO6
MW 387.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.01

Activity Summary

EC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 6.7 6.7 200.0 1
NCI-H460
CHEMBL396
 EC50 6.58 6.58 260.0 1
SF-268
CHEMBL613977
 EC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 200.0 nM 6.7 Cytotoxicity against human MCF7 after 3 days by SRB assay 15730238
NCI-H460 EC50 = 260.0 nM 6.58 Cytotoxicity against human H460 after 3 days by SRB assay 15730238
SF-268 EC50 = 370.0 nM 6.43 Cytotoxicity against human SF-268 after 3 days by SRB assay 15730238

Literature References

PubMed DOI Target Context # Activities
15730238 10.1021/np0496587 Unchecked 2
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