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Compound Detail

CHEMBL525420

E-DEHYDROAPRATOXIN A
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CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C/C=C(\C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL525420
Name E-DEHYDROAPRATOXIN A
Phase Preclinical
Structure Type MOL
InChI Key RDTKVQUPKFRZEV-SNTCAYBKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

822.1
MW (Da)
6.23
ALogP
9
HBA
1
HBD
137.9
PSA (Ų)
0.35
QED
2
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 C45H67N5O7S
MW 822.13
Aromatic Rings 1
Heavy Atoms 58
NP-Likeness 1.09

Activity Summary

IC50 3 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.39 7.39 41.0 1
HeLa
CHEMBL399
 IC50 6.92 6.92 121.0 1
U2OS
CHEMBL615023
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 41.0 nM 7.39 Antiproliferative activity against human HT29 cells after 48 hrs by MTT assay 18461997
HeLa IC50 = 121.0 nM 6.92 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 18461997
U2OS IC50 = 160.0 nM 6.8 Antiproliferative activity against human U2OS cells after 48 hrs by MTT assay 18461997

Literature References

PubMed DOI Target Context # Activities
18461997 10.1021/np700717s HT-29 1
18461997 10.1021/np700717s HeLa 1
18461997 10.1021/np700717s U2OS 1

Data from ChEMBL 36 via Core Engine