Compound Detail

CHEMBL537956

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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(=O)N(C)C)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	CHEMBL537956
Phase	Preclinical
Structure Type	MOL
InChI Key	GMDMZVXELIGXRL-JVMXIBBVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

882.9

MW (Da)

2.87

ALogP

HBA

HBD

243.0

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	C42H56F2N2O16
MW	882.90
Aromatic Rings	1
Heavy Atoms	62
NP-Likeness	1.55

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	9.4	9.4	0.4	1
HT-29 CHEMBL384	IC50	9.37	9.37	0.4	2
MCF7 CHEMBL387	IC50	9.35	8.85	0.5	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.16	8.655	0.7	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	0.4	nM	9.4	Cytotoxicity against human H460 cells after 72 hrs	19239240
HT-29	IC50	=	0.43	nM	9.37	Cytotoxicity against human HT-29 cells after 72 hrs	19239240
HT-29	IC50	=	0.4266	nM	9.37	Cytotoxicity against human HT-29 cells	20116905
MCF7	IC50	=	0.45	nM	9.35	Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7...	19239240
NON-PROTEIN TARGET	IC50	=	0.69	nM	9.16	Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ...	19239240
MCF7	IC50	=	4.51	nM	8.35	Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs	19239240
NON-PROTEIN TARGET	IC50	=	7.06	nM	8.15	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