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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)]

Compounds: 62 | Models: 2 | Predictions: 2

Eq1: Activity against NB4 with Set 1

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 35 0.862 0.202
Eq4: Activity against NB4 with Set 2

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 27 0.855 0.065

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

Compounds: 62 | Models: 2 | Predictions: 2

Eq2: Activity against A549 with Set 1

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 35 0.812 0.109
Eq5: Activity against A549 with Set 2

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 27 0.796 0.142

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

Compounds: 62 | Models: 2 | Predictions: 2

Eq3: Activity against MCF-7 with Set 1

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 35 0.922 0.122
Eq6: Activity against MCF-7 with Set 2

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 27 0.892 0.120

Citing

When using this data, please cite the original article and this QDB archive:

  • 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

  • Raškevičius, V. QDB archive #178. QsarDB repository, 2016. http://dx.doi.org/10.15152/QDB.178

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Title: 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.
Abstract: A 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.
URI: http://hdl.handle.net/10967/178
http://dx.doi.org/10.15152/QDB.178
Date: 2016-03-01


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