Compound Detail

CHEMBL4209861

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)C(C)O)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209861
Phase	Preclinical
Structure Type	MOL
InChI Key	LVOTWQBNYCQNBP-QZRNKZDQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

849.9

MW (Da)

2.44

ALogP

HBA

HBD

241.5

PSA (Å²)

0.12

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	C45H55NO15
MW	849.93
Aromatic Rings	2
Heavy Atoms	61
NP-Likeness	2.07

Activity Summary

IC50 2 meas. best 9.09

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	9.09	9.09	0.8	1
Unchecked CHEMBL612545	IC50	4.08	4.08	82500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	0.82	nM	9.09	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	28240909
Unchecked	IC50	=	82500.0	nM	4.08	Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp...	28240909

Literature References

PubMed	DOI	Target Context	# Activities
28240909	10.1021/acs.jnatprod.7b00006	Unchecked	1
28240909	10.1021/acs.jnatprod.7b00006	HeLa	1

Data from ChEMBL 36 via Core Engine