Compound Detail

CHEMBL540215

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C[C@]2(O)C3(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL540215
Phase	Preclinical
Structure Type	MOL
InChI Key	CQBPYWJQFOANQU-VLWLWODSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

853.9

MW (Da)

2.73

ALogP

HBA

HBD

239.8

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C41H53F2NO16
MW	853.86
Aromatic Rings	1
Heavy Atoms	60
NP-Likeness	1.78

Activity Summary

IC50 7 meas. best 9.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.59	8.92	0.3	2
MCF7 CHEMBL387	IC50	9.47	8.925	0.3	2
NCI-H460 CHEMBL396	IC50	9.42	9.42	0.4	1
HT-29 CHEMBL384	IC50	9.28	9.28	0.5	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.26	nM	9.59	Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ...	19239240
MCF7	IC50	=	0.34	nM	9.47	Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7...	19239240
NCI-H460	IC50	=	0.38	nM	9.42	Cytotoxicity against human H460 cells after 72 hrs	19239240
HT-29	IC50	=	0.52	nM	9.28	Cytotoxicity against human HT-29 cells after 72 hrs	19239240
HT-29	IC50	=	0.5248	nM	9.28	Cytotoxicity against human HT-29 cells	20116905
MCF7	IC50	=	4.16	nM	8.38	Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs	19239240
NON-PROTEIN TARGET	IC50	=	5.57	nM	8.25	Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs	19239240

Literature References

PubMed	DOI	Target Context	# Activities
19239240	10.1021/np8006556	MCF7	3
19239240	10.1021/np8006556	NON-PROTEIN TARGET	2
19239240	10.1021/np8006556	Unchecked	1
19239240	10.1021/np8006556	HT-29	1
19239240	10.1021/np8006556	NCI-H460	1
20116905	10.1016/j.ejmech.2009.12.054	HT-29	1

Data from ChEMBL 36 via Core Engine