Karpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48.

QsarDB Repository

Karpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48.

QDB archive DOI: 10.15152/QDB.178   DOWNLOAD

QsarDB content

Property NB4_pIC50: pIC50 data against the NB4 cell line [log(1/umol)]

Eq1: Activity against NB4 with Set 1

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining350.8620.202
Eq4: Activity against NB4 with Set 2

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining270.8550.065

Property A549_pIC50: pIC50 data against the A549 cell line [log(1/umol)]

Eq2: Activity against A549 with Set 1

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining350.8120.109
Eq5: Activity against A549 with Set 2

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining270.7960.142

Property MCF7_pIC50: pIC50 data against the MCF7 cell line [log(1/umol)]

Eq3: Activity against MCF-7 with Set 1

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining350.9220.122
Eq6: Activity against MCF-7 with Set 2

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining270.8920.120

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Raškevičius, V. Data for: Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. QsarDB repository, QDB.178. 2016. http://dx.doi.org/10.15152/QDB.178

  • Karpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48. http://dx.doi.org/10.1016/j.ejmech.2015.05.012

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dc.date.accessioned2016-03-01T08:40:43Z
dc.date.available2016-03-01T08:40:43Z
dc.date.issued2016-03-01
dc.identifier.urihttp://hdl.handle.net/10967/178
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.178
dc.description.abstractA series of a-branched a,b-unsaturated ketones were prepared via boron trifluoride etherate mediated reaction between arylalkynes and carboxaldehydes. The evaluation of the antiproliferative activity over hematological (NB4) and solid cancer (A549, MCF-7) cell lines provided a structure-activity relationship. 5-Parameter QSAR equations were built which were able to explain 80%-92% of the variance in activity. The resulting selective lead compound showed IC50 value 0.6 mM against the hematological cell line and did not cause apoptosis, but blocked cell cycle in G0/G1. Moreover, it was demonstrated that this compound enhances and accelerates retinoic acid induced granulocytic differentiation.
dc.publisherVytautas Raškevičius
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleKarpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48.
qdb.property.endpoint6. Other (Antiproliferative activity)en_US
qdb.descriptor.applicationE-Dragon 1.0en_US
qdb.prediction.applicationR 2.9.0en_US
bibtex.entryarticleen_US
bibtex.entry.authorKarpavičienė, I.
bibtex.entry.authorValiulienė, G.
bibtex.entry.authorRaškevičius, V.
bibtex.entry.authorLebedytė, I.
bibtex.entry.authorBrukštus, A.
bibtex.entry.authorKairys, V.
bibtex.entry.authorNavakauskienė, R.
bibtex.entry.authorČikotienė, I.
bibtex.entry.doi10.1016/j.ejmech.2015.05.012en_US
bibtex.entry.journalEur. J. Med. Chem.en_US
bibtex.entry.monthJun
bibtex.entry.pages30–48en_US
bibtex.entry.titleSynthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell linesen_US
bibtex.entry.volume98en_US
bibtex.entry.year2015
qdb.model.typeRegression model (regression)en_US


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