Compound Detail

CHEMBL538133

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)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@@](O)([C@@H](OC(=O)c4cccc(N=[N+]=[N-])c4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538133
Phase	Preclinical
Structure Type	MOL
InChI Key	SSPHCIOOAIJZGF-WBWHQISFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

893.9

MW (Da)

3.80

ALogP

HBA

HBD

282.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C41H53F2N5O15
MW	893.89
Aromatic Rings	1
Heavy Atoms	63
NP-Likeness	1.54

Activity Summary

IC50 7 meas. best 9.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.54	9.155	0.3	2
MCF7 CHEMBL387	IC50	9.43	9.135	0.4	2
HT-29 CHEMBL384	IC50	9.4	9.4	0.4	2
NCI-H460 CHEMBL396	IC50	9.28	9.28	0.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.29	nM	9.54	Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ...	19239240
MCF7	IC50	=	0.37	nM	9.43	Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7...	19239240
HT-29	IC50	=	0.4	nM	9.4	Cytotoxicity against human HT-29 cells after 72 hrs	19239240
HT-29	IC50	=	0.3981	nM	9.4	Cytotoxicity against human HT-29 cells	20116905
NCI-H460	IC50	=	0.52	nM	9.28	Cytotoxicity against human H460 cells after 72 hrs	19239240
MCF7	IC50	=	1.44	nM	8.84	Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs	19239240
NON-PROTEIN TARGET	IC50	=	1.69	nM	8.77	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