Compound Detail

CHEMBL454231

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C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCC[C@H](OC(C)=O)C(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454231
Phase	Preclinical
Structure Type	MOL
InChI Key	WMUCRRJYHCIZMY-OEORNNSYSA-N

Known Names

5,3',2'-O-Triacetylipomoeassin C

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

945.0

MW (Da)

5.11

ALogP

HBA

HBD

238.1

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C48H64O19
MW	945.02
Aromatic Rings	1
Heavy Atoms	67
NP-Likeness	1.42

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	4.72	4.72	19100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	19100.0	nM	4.72	Cytotoxicity against human A2780 cells	15844934

Literature References

PubMed	DOI	Target Context	# Activities
15844934	10.1021/np049629w	A2780	1

Data from ChEMBL 36 via Core Engine