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Compound Detail

CHEMBL516513

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CN[C@H]1CCc2cc(O)c(O)c(OC)c2-c2ccc(OC)c(=O)cc21

Basic Information

ChEMBL ID CHEMBL516513
Phase Preclinical
Structure Type MOL
InChI Key YSXQEHHKJXNICL-ZDUSSCGKSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.35
ALogP
6
HBA
3
HBD
88.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO5
MW 343.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.50

Activity Summary

EC50 3 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
EC50 4.1 4.1 80200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 EC50 = 80200.0 nM 4.1 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