Compound Detail

CHEMBL538412

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CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538412
Phase	Preclinical
Structure Type	MOL
InChI Key	AUVNLMMLRDVTKY-VGQXERCMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

704.9

MW (Da)

4.78

ALogP

HBA

HBD

169.1

PSA (Å²)

0.22

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	C39H60O11
MW	704.90
Aromatic Rings	0
Heavy Atoms	50
NP-Likeness	3.02

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.7	5.7	2000.0	1
HCT-116 CHEMBL394	IC50	5.66	5.66	2200.0	1
MCF7 CHEMBL387	IC50	5.6	5.6	2500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	2000.0	nM	5.7	Cytotoxicity against human KB cells	19572612
HCT-116	IC50	=	2200.0	nM	5.66	Cytotoxicity against human HCT116 cells	19572612
MCF7	IC50	=	2500.0	nM	5.6	Cytotoxicity against human MCF7 cells	19572612

Literature References

PubMed	DOI	Target Context	# Activities
19572612	10.1021/np900192r	KB	1
19572612	10.1021/np900192r	HCT-116	1
19572612	10.1021/np900192r	MCF7	1
19572612	10.1021/np900192r	Bcl-2-like protein 1	1
19572612	10.1021/np900192r	L1210	1

Data from ChEMBL 36 via Core Engine