Detailed information for compound 1742197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.273 | Formula: C14H15F3N2O7
  • H donors: 1 H acceptors: 4 LogP: -0.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@H]1F)n1cc(C(F)F)c(=O)[nH]c1=O
  • InChi: 1S/C14H15F3N2O7/c1-5(20)24-4-8-10(25-6(2)21)9(15)13(26-8)19-3-7(11(16)17)12(22)18-14(19)23/h3,8-11,13H,4H2,1-2H3,(H,18,22,23)/t8-,9+,10-,13-/m1/s1
  • InChiKey: GHZJWBBKWPQBMD-BSTOTGJRSA-N  

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
Schistosoma mansoni immunophilin 0.0059 0.0071 0.0071
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0059 0.0071 0.0071
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0191 0.1238 0.1238
Schistosoma mansoni fatty acid binding protein 0.1188 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0059 0.0071 0.0071
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0156 0.0925 0.0925
Brugia malayi TAZ zinc finger family protein 0.0334 0.2489 0.2435
Giardia lamblia Histone acetyltransferase GCN5 0.0091 0.0352 0.2406
Trichomonas vaginalis N-myristoyl transferase, putative 0.0191 0.1238 1
Echinococcus multilocularis CREB binding protein 0.0231 0.1587 0.1587
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0191 0.1238 1
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.1188 1 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0191 0.1238 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1278 0.1278
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0059 0.0071 0.0071
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0156 0.0925 0.0925
Trichomonas vaginalis bromodomain-containing protein, putative 0.0104 0.0467 0.339
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0156 0.0925 0.0861
Loa Loa (eye worm) CBP-B 0.0234 0.1612 0.1612
Brugia malayi N-myristoyltransferase 2 0.0191 0.1238 0.1176
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0156 0.0925 0.7318
Giardia lamblia CDC72 0.0191 0.1238 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0059 0.0071 0.0071
Trypanosoma cruzi N-myristoyl transferase, putative 0.0191 0.1238 1
Echinococcus granulosus fatty acid binding protein FABP2 0.1188 1 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.1188 1 1
Loa Loa (eye worm) acetyltransferase 0.0315 0.2329 0.2329
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0191 0.1238 0.1238
Echinococcus multilocularis CREB binding protein 0.0053 0.0026 0.0026
Schistosoma mansoni N-myristoyltransferase 0.0191 0.1238 0.1238
Trypanosoma brucei N-myristoyltransferase 0.0191 0.1238 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0104 0.0467 0.339
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0059 0.0071 0.0071
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0156 0.0925 0.7318
Echinococcus multilocularis CREB binding protein 0.0053 0.0026 0.0026
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0315 0.2329 0.2329
Loa Loa (eye worm) N-myristoyltransferase 2 0.0191 0.1238 0.1238
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0104 0.0467 0.5
Loa Loa (eye worm) FKBP5 protein 0.0059 0.0071 0.0071
Brugia malayi acetyltransferase, GNAT family protein 0.0315 0.2329 0.2274
Schistosoma mansoni immunophilin 0.0059 0.0071 0.0071
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0104 0.0467 0.339
Loa Loa (eye worm) choline O-acetyltransferase 0.0196 0.1278 0.1278
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0191 0.1238 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0104 0.0467 0.0467
Echinococcus multilocularis fatty acid binding protein FABP2 0.1188 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0104 0.0467 0.5
Echinococcus multilocularis fk506 binding protein 0.0059 0.0071 0.0071
Echinococcus granulosus fatty acid binding protein FABP2 0.1188 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0315 0.2329 0.2329
Entamoeba histolytica acetyltransferase, GNAT family 0.0091 0.0352 0.2406
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0059 0.0071 0.5
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0191 0.1238 1
Echinococcus multilocularis CREB binding protein 0.0053 0.0026 0.0026
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0334 0.2489 0.2489
Trypanosoma brucei N-myristoyl transferase, putative 0.0191 0.1238 1
Echinococcus granulosus CREB binding protein 0.0053 0.0026 0.0026
Brugia malayi Choline O-acetyltransferase 0.0196 0.1278 0.1216
Schistosoma mansoni choline o-acyltransferase 0.0196 0.1278 0.1278
Plasmodium falciparum histone acetyltransferase GCN5 0.0091 0.0352 0.2406
Echinococcus granulosus choline O acetyltransferase 0.0196 0.1278 0.1278
Loa Loa (eye worm) hypothetical protein 0.0156 0.0925 0.0925
Echinococcus granulosus CREB binding protein 0.0053 0.0026 0.0026
Schistosoma mansoni CREB-binding protein 2 0.0334 0.2489 0.2489
Leishmania major N-myristoyl transferase, putative 0.0191 0.1238 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.0126 0.0661 0.5056
Echinococcus granulosus histone acetyltransferase KAT2B 0.0292 0.212 0.212
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0156 0.0925 0.7318
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0059 0.0071 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0902 0.0902
Echinococcus granulosus CREB binding protein 0.0209 0.1389 0.1389
Echinococcus granulosus CREB binding protein 0.0334 0.2489 0.2489
Brugia malayi Choline O-acetyltransferase 0.0196 0.1278 0.1216
Echinococcus multilocularis choline O acetyltransferase 0.0196 0.1278 0.1278
Schistosoma mansoni fatty acid binding protein 0.1188 1 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 40 uM Growth inhibition against HL-60 after 72 hours incubation period ChEMBL. 2840503
ID50 (functional) = 83 uM Growth inhibition against HL-60 after 48 hours incubation period ChEMBL. 2840503
ID50 (functional) = 257 uM Growth inhibition against HL-60 after 24 hr incubation period ChEMBL. 2840503

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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