Compound Detail

CHEMBL555945

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(Cl)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)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	CHEMBL555945
Phase	Preclinical
Structure Type	MOL
InChI Key	AMDOBHSHICFEKU-CWRKUANCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

858.3

MW (Da)

3.38

ALogP

HBA

HBD

230.5

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	C40H50ClF2NO15
MW	858.28
Aromatic Rings	1
Heavy Atoms	59
NP-Likeness	1.73

Activity Summary

IC50 7 meas. best 9.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.51	8.875	0.3	2
MCF7 CHEMBL387	IC50	9.4	8.795	0.4	2
NCI-H460 CHEMBL396	IC50	9.31	9.31	0.5	1
HT-29 CHEMBL384	IC50	8.71	8.71	1.9	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.31	nM	9.51	Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ...	19239240
MCF7	IC50	=	0.4	nM	9.4	Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7...	19239240
NCI-H460	IC50	=	0.49	nM	9.31	Cytotoxicity against human H460 cells after 72 hrs	19239240
HT-29	IC50	=	1.94	nM	8.71	Cytotoxicity against human HT-29 cells after 72 hrs	19239240
HT-29	IC50	=	1.95	nM	8.71	Cytotoxicity against human HT-29 cells	20116905
NON-PROTEIN TARGET	IC50	=	5.8	nM	8.24	Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs	19239240
MCF7	IC50	=	6.48	nM	8.19	Cytotoxicity against human MCF7 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