Compound Detail

CHEMBL539891

Enter ChEMBL ID:

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

CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL539891
Phase	Preclinical
Structure Type	MOL
InChI Key	BOKCJJLSGVNVJN-PSCMRTGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

861.9

MW (Da)

3.63

ALogP

HBA

HBD

230.5

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	C43H53F2NO15
MW	861.89
Aromatic Rings	1
Heavy Atoms	61
NP-Likeness	1.86

Activity Summary

IC50 4 meas. best 9.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.92	9.07	0.1	2
HT-29 CHEMBL384	IC50	9.07	9.07	0.8	1
PANC-1 CHEMBL614139	IC50	8.23	8.23	5.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.12	nM	9.92	Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7...	19239240
HT-29	IC50	=	0.85	nM	9.07	Cytotoxicity against human HT-29 cells after 72 hrs	19239240
PANC-1	IC50	=	5.85	nM	8.23	Cytotoxicity against human PANC1 cells expressing mdr1, mrp1, mrp2, lrp genes af...	19239240
MCF7	IC50	=	6.0	nM	8.22	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	HT-29	1
19239240	10.1021/np8006556	PANC-1	1

Data from ChEMBL 36 via Core Engine