Compound Detail

CHEMBL5280611

Enter ChEMBL ID:

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

C[C@@H]1CC[C@H]2[C@@H](C)C(CCNC(=O)CCC(N)C(=O)NCCC3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5280611
Phase	Preclinical
Structure Type	MOL
InChI Key	RKSAZUUVCGZRNE-RVVPHTCKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

733.9

MW (Da)

4.61

ALogP

HBA

HBD

158.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.05	5.05	8900.0	1
MCF7 CHEMBL387	IC50	4.68	4.68	20900.0	1
P388 CHEMBL389	IC50	4.67	4.67	21300.0	1
EL4 CHEMBL614293	IC50	4.65	4.65	22500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	8900.0	nM	5.05	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	27010926
MCF7	IC50	=	20900.0	nM	4.68	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	27010926
P388	IC50	=	21300.0	nM	4.67	Antiproliferative activity against mouse P388 cells assessed as cell growth inhi...	27010926
EL4	IC50	=	22500.0	nM	4.65	Antiproliferative activity against mouse EL4 cells assessed as cell growth inhib...	27010926

PubMed	DOI	Target Context	# Activities
27010926	10.1021/acs.jmedchem.5b01380	MCF7	1
27010926	10.1021/acs.jmedchem.5b01380	HT-29	1
27010926	10.1021/acs.jmedchem.5b01380	BeWo	1
27010926	10.1021/acs.jmedchem.5b01380	P388	1
27010926	10.1021/acs.jmedchem.5b01380	EL4	1

Data from ChEMBL 36 via Core Engine