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BioAssay: AID 645995

Growth inhibition of human MDA-MB-231 cells at 1 uM after 96 hrs

The parent phenol of adapalene and its (E)-cinnamic acid analogue were found to induce cancer cell apoptosis but cause adverse systemic effects when administered to mice. In contrast, their respective 5-Cl- and 3-Cl-substituted analogues had their adverse effects mitigated without a comparable loss of cancer cell inhibitory activity. As a result, pharmacologic space in this region of the cinnamic more ..
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 Tested Compounds
 Tested Compounds
All(13)
 
 
Unspecified(13)
 
 
 Tested Substances
 Tested Substances
All(13)
 
 
Unspecified(13)
 
 
 Related BioAssays
 Related BioAssays
AID: 645995
Data Source: ChEMBL (803443)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2012-09-09
Modify Date: 2014-05-25

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Analogues of orphan nuclear receptor small heterodimer partner ligand and apoptosis inducer (E)-4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorocinnamic acid. 2. Impact of 3-chloro group replacement on inhibition of proliferation and induction of apoptosis of leukemia and cancer cell lines.

Abstract: The parent phenol of adapalene and its (E)-cinnamic acid analogue were found to induce cancer cell apoptosis but cause adverse systemic effects when administered to mice. In contrast, their respective 5-Cl- and 3-Cl-substituted analogues had their adverse effects mitigated without a comparable loss of cancer cell inhibitory activity. As a result, pharmacologic space in this region of the cinnamic phenyl ring scaffold was explored. Various substituents were introduced, and their effects on cancer cell proliferation and viability were evaluated. Cinnamic acids having 3-Br, CN, NO(2), NH(2), OMe, and N(3) groups had activity comparable to that of 4-[3'-(1-adamantyl)-4'-hydroxyphenyl]-3-chlorocinnamic acid. A comparative molecular field analysis study indicated that introduction of an H-bond acceptor at position 3 of the central phenyl ring would favor inhibition of leukemia cell viability, and docking suggested its hydrogen bonding with a polar group in a small heterodimer partner homology model. The 3-CN, NO(2), NH(2), and OH analogues also inhibited MMTV-Wnt1 murine mammary stem cell viability.
(PMID: 22136251)
Comment
Putative Target:
ChEMBL Target ID: 81252
Target Type: CELL-LINE
Cell Line: MDA-MB-231
Tissue: Breast epithelial adenocarcinoma cells
Pref Name: MDA-MB-231
Organism: Homo sapiens
Tax ID: 9606
Confidence: Target assigned is non-molecular
Relationship Type: Non-molecular target assigned
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: Functional
Assay Data Source: Scientific Literature
BAO: Assay Format: cell-based format
Assay Cell Type: MDA-MB-231
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1GI activity commentGI activity commentString
2GI standard flagGI standard flagInteger
3GI qualifierGI qualifierString
4GI published valueGI published valueFloat%
5GI standard valueGI standard valueFloat%

Data Table (Concise)
Data Table ( Complete ):     View All Data
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