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Compound Detail

CHEMBL516341

ASPOCHALASIN E
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CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516341
Name ASPOCHALASIN E
Phase Preclinical
Structure Type MOL
InChI Key PLGNVFSTPJUFKJ-UFWVMRQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
2.13
ALogP
5
HBA
4
HBD
106.9
PSA (Ų)
0.41
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 C24H37NO5
MW 419.56
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.71

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.52 4.52 30400.0 1
NCI-H460
CHEMBL396
 IC50 4.5 4.5 31500.0 1
SF-268
CHEMBL613977
 IC50 4.28 4.28 52600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30400.0 nM 4.52 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 15043404
NCI-H460 IC50 = 31500.0 nM 4.5 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 15043404
SF-268 IC50 = 52600.0 nM 4.28 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 15043404

Literature References

PubMed DOI Target Context # Activities
15043404 10.1021/np030353m NCI-H460 1
15043404 10.1021/np030353m MCF7 1
15043404 10.1021/np030353m SF-268 1

Data from ChEMBL 36 via Core Engine