Compound Detail

CHEMBL486881

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CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486881
Phase	Preclinical
Structure Type	MOL
InChI Key	XUABDGHVQGEIHV-VQLRXJPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

973.1

MW (Da)

-0.80

ALogP

HBA

HBD

332.3

PSA (Å²)

0.08

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	C48H76O20
MW	973.12
Aromatic Rings	0
Heavy Atoms	68
NP-Likeness	2.46

Activity Summary

IC50 3 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
J774.A1 CHEMBL614040	IC50	6.72	6.72	190.0	1
HEK293 CHEMBL614818	IC50	6.64	6.64	230.0	1
WEHI-164 CHEMBL614227	IC50	6.47	6.47	340.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
J774.A1	IC50	=	190.0	nM	6.72	Antiproliferative activity against mouse J774.A1 cells after 72 hrs by MTT conve...	18442289
HEK293	IC50	=	230.0	nM	6.64	Antiproliferative activity against human HEK293 cells after 72 hrs by MTT conver...	18442289
WEHI-164	IC50	=	340.0	nM	6.47	Antiproliferative activity against mouse WEHI164 cells after 72 hrs by MTT conve...	18442289

Literature References

PubMed	DOI	Target Context	# Activities
18442289	10.1021/np8000464	J774.A1	1
18442289	10.1021/np8000464	HEK293	1
18442289	10.1021/np8000464	WEHI-164	1

Data from ChEMBL 36 via Core Engine