Compound Detail

CHEMBL549678

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(F)F)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	CHEMBL549678
Phase	Preclinical
Structure Type	MOL
InChI Key	DSEBQERHVHCNBY-LIODXSEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

835.9

MW (Da)

3.24

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	C41H51F2NO15
MW	835.85
Aromatic Rings	1
Heavy Atoms	59
NP-Likeness	2.02

Activity Summary

IC50 4 meas. best 10.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	10.0	9.51	0.1	2
HT-29 CHEMBL384	IC50	9.39	9.39	0.4	1
PANC-1 CHEMBL614139	IC50	8.92	8.92	1.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.099	nM	10.0	Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7...	19239240
HT-29	IC50	=	0.41	nM	9.39	Cytotoxicity against human HT-29 cells after 72 hrs	19239240
MCF7	IC50	=	0.95	nM	9.02	Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs	19239240
PANC-1	IC50	=	1.19	nM	8.92	Cytotoxicity against human PANC1 cells expressing mdr1, mrp1, mrp2, lrp genes af...	19239240

Literature References

PubMed	DOI	Target Context	# Activities
19239240	10.1021/np8006556	MCF7	3
19239240	10.1021/np8006556	HT-29	1
19239240	10.1021/np8006556	PANC-1	1

Data from ChEMBL 36 via Core Engine