Compound Detail

CHEMBL380432

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COC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)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	CHEMBL380432
Phase	Preclinical
Structure Type	MOL
InChI Key	OOVGABJKVSWFST-DPRBRNJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

843.9

MW (Da)

3.64

ALogP

HBA

HBD

239.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H57NO16
MW	843.92
Aromatic Rings	1
Heavy Atoms	60
NP-Likeness	2.05

Activity Summary

IC50 2 meas. best 9.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7S CHEMBL614328	IC50	9.85	9.85	0.1	1
MCF7R CHEMBL614327	IC50	8.01	8.01	9.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7S	IC50	=	0.14	nM	9.85	Cytotoxicity against human mammary tumor cell line MCF7-S	16298526
MCF7R	IC50	=	9.7	nM	8.01	Cytotoxicity against human mammary tumor cell line MCF7-R	16298526

Literature References

PubMed	DOI	Target Context	# Activities
16298526	10.1016/j.bmcl.2005.10.089	MCF7S	1
16298526	10.1016/j.bmcl.2005.10.089	MCF7R	1

Data from ChEMBL 36 via Core Engine