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Compound Detail

CHEMBL478599

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

Basic Information

ChEMBL ID CHEMBL478599
Name ASPOCHALASIN I
Phase Preclinical
Structure Type MOL
InChI Key TYOGSRFPSVCJQL-QYNSZGEFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
2.66
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.47
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 C24H35NO5
MW 417.55
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 3.10

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
 IC50 4.7 4.7 19900.0 1
NCI-H460
CHEMBL396
 IC50 4.66 4.66 22100.0 1
MCF7
CHEMBL387
 IC50 4.48 4.48 33400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 IC50 = 19900.0 nM 4.7 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 15043404
NCI-H460 IC50 = 22100.0 nM 4.66 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 15043404
MCF7 IC50 = 33400.0 nM 4.48 Cytotoxicity against human MCF7 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
39258410 10.1021/acs.jnatprod.4c00489 A2780 1
39258410 10.1021/acs.jnatprod.4c00489 SK-OV-3 1
39258410 10.1021/acs.jnatprod.4c00489 HeLa 1
39258410 10.1021/acs.jnatprod.4c00489 HepG2 1
39258410 10.1021/acs.jnatprod.4c00489 Shigella dysenteriae 1
39258410 10.1021/acs.jnatprod.4c00489 Enterococcus faecalis 1
39258410 10.1021/acs.jnatprod.4c00489 Bacillus subtilis 1
39258410 10.1021/acs.jnatprod.4c00489 Vibrio parahaemolyticus 1
39258410 10.1021/acs.jnatprod.4c00489 Staphylococcus aureus 1
39258410 10.1021/acs.jnatprod.4c00489 Escherichia coli 1
39258410 10.1021/acs.jnatprod.4c00489 Salmonella typhi 1

Data from ChEMBL 36 via Core Engine