Detailed information for compound 1494423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.552 | Formula: C28H30F3N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC(C(=O)NCc1ccc(cc1)F)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
  • InChi: 1S/C28H30F3N3O2/c29-23-7-1-20(2-8-23)19-32-28(36)26(13-18-35)33-14-16-34(17-15-33)27(21-3-9-24(30)10-4-21)22-5-11-25(31)12-6-22/h1-12,26-27,35H,13-19H2,(H,32,36)
  • InChiKey: UKBYZVDSDOSKFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1191 0.1378
Schistosoma mansoni aldehyde dehydrogenase 0.0124 0.6793 0.6793
Plasmodium vivax ataxin-2 like protein, putative 0.0056 0.2473 1
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3667 0.3667
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.5024 0.5024
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.1704 0.2284
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.2473 0.4714
Brugia malayi hypothetical protein 0.0036 0.1233 0.1426
Mycobacterium ulcerans aldehyde dehydrogenase 0.0124 0.6793 1
Brugia malayi Muscleblind-like protein 0.0154 0.8643 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.5024 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.1704 0.6621
Schistosoma mansoni hypothetical protein 0.0035 0.1191 0.1191
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3667 0.3667
Schistosoma mansoni hypothetical protein 0.0175 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.1704 0.1704
Echinococcus multilocularis geminin 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.8643 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0543 0.0543
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0197 0.0228
Schistosoma mansoni hypothetical protein 0.0025 0.0543 0.0543
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.2473 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.5024 1
Schistosoma mansoni ap endonuclease 0.0019 0.0197 0.0197
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0124 0.6793 1
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.1476 0.265
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.5024 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.8643 1
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.3667 0.4243
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0124 0.6793 0.6793
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.1704 0.2284
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.5024 0.5024
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.5024 0.5024
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.1476 0.5621
Schistosoma mansoni ap endonuclease 0.0019 0.0197 0.0197
Schistosoma mansoni kinase 0.0049 0.2049 0.2049
Brugia malayi hypothetical protein 0.0056 0.2473 0.2861
Schistosoma mansoni hypothetical protein 0.0175 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0124 0.6793 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Trypanosoma brucei polo-like protein kinase 0.0096 0.5024 1
Brugia malayi acetyltransferase, GNAT family protein 0.0148 0.8258 0.9554
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.5024 0.7318
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1934 0.1934
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1934 0.1934
Brugia malayi TAR-binding protein 0.0075 0.3667 0.4243
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0124 0.6793 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0197 0.0197
Echinococcus granulosus tar DNA binding protein 0.0075 0.3667 0.3667
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2218 0.2566
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2218 0.2566
Mycobacterium ulcerans aldehyde dehydrogenase 0.0124 0.6793 1
Echinococcus multilocularis tar DNA binding protein 0.0075 0.3667 0.3667
Loa Loa (eye worm) acetyltransferase 0.0148 0.8258 0.9554
Brugia malayi RNA binding protein 0.0075 0.3667 0.4243
Loa Loa (eye worm) RNA binding protein 0.0075 0.3667 0.4243
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.2218 0.2566
Loa Loa (eye worm) hypothetical protein 0.0056 0.2473 0.2861
Leishmania major hypothetical protein, conserved 0.0056 0.2473 0.3449
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0197 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.2218 0.2566
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0148 0.8258 0.8258
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.5024 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1191 0.1378
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.1969 0.367
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1934 0.1934
Toxoplasma gondii aldehyde dehydrogenase 0.0124 0.6793 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.5024 0.5813
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1934 0.1934
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.1969 0.367
Echinococcus granulosus muscleblind protein 0.0154 0.8643 0.8643
Schistosoma mansoni aldehyde dehydrogenase 0.0124 0.6793 0.6793
Echinococcus multilocularis muscleblind protein 1 0.0154 0.8643 0.8643
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1934 0.1934
Toxoplasma gondii LsmAD domain-containing protein 0.0056 0.2473 0.3449
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1934 0.2238
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1934 0.2238
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.7997 0.7997
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0543 0.0543
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.2473 0.4714
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.5024 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1934 0.1934
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3667 0.3667
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0197 0.0197
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.3667 0.4243
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3667 0.3667
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.2473 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0197 0.0228
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.1704 0.3121
Loa Loa (eye worm) TAR-binding protein 0.0075 0.3667 0.4243
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0124 0.6793 0.6793
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0148 0.8258 0.8258
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.1476 0.265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1934 0.1934
Trypanosoma brucei PAB1-binding protein , putative 0.0056 0.2473 0.4714
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0197 0.5
Giardia lamblia Kinase, PLK 0.0096 0.5024 1
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3667 0.3667
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.5024 0.5813
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.1704 0.3121
Echinococcus multilocularis muscleblind protein 0.0154 0.8643 0.8643

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 4.03 % Inhibition of [3H]GABA uptake at GAT1 expressed in HEK cells ChEMBL. 21111516
Inhibition (binding) = 4.13 % Inhibition of [3H]GABA uptake at GAT2 expressed in HEK cells ChEMBL. 21111516
Inhibition (binding) = 4.22 % Inhibition of [3H]GABA uptake at GAT3 expressed in HEK cells ChEMBL. 21111516
Inhibition (binding) = 75 % Inhibition of NO711 binding to mouse GAT1 by MS-binding assay ChEMBL. 21111516

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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