Detailed information for compound 1580670

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.31 | Formula: C15H12F3N9O2
  • H donors: 0 H acceptors: 5 LogP: 1.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](n1cnc2c(c1=O)cc1c(c2)c(=O)n(nn1)CC(F)(F)F)Cn1nncn1
  • InChi: 1S/C15H12F3N9O2/c1-8(4-27-21-6-20-23-27)25-7-19-11-2-10-12(3-9(11)13(25)28)22-24-26(14(10)29)5-15(16,17)18/h2-3,6-8H,4-5H2,1H3/t8-/m1/s1
  • InChiKey: XXVLZCIEKDXPHK-MRVPVSSYSA-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
Loa Loa (eye worm) hypothetical protein 0.0676 0.9752 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0693 1 1
Schistosoma mansoni patched 1 0.0042 0.0278 0.0023
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0324 0.4487 1
Echinococcus multilocularis choline O acetyltransferase 0.0059 0.0532 0.0261
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.1145 0.0912
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.1756 0.152
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0324 0.4487 1
Echinococcus multilocularis protein dispatched 1 0.0048 0.0368 0.0092
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0059 0.0532 0.5
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0059 0.0532 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0324 0.4487 0.4329
Schistosoma mansoni choline o-acyltransferase 0.0059 0.0532 0.0284
Brugia malayi Choline O-acetyltransferase 0.0059 0.0532 0.0546
Onchocerca volvulus 0.0059 0.0532 1
Echinococcus granulosus choline O acetyltransferase 0.0059 0.0532 0.0261
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0676 0.9752 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0059 0.0532 0.0546
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0 0.5
Brugia malayi CHE-14 protein 0.0042 0.0278 0.0285
Loa Loa (eye worm) hypothetical protein 0.0052 0.0421 0.0432
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0059 0.0532 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.1122 0.115
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.1122 0.0868
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.3193 0.2998
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0059 0.0532 0.0546
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0368 0.0377
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0324 0.4487 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0059 0.0532 0.1187
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.1122 0.0868
Schistosoma mansoni survival motor neuron protein 0.0048 0.0368 0.0116
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0059 0.0532 0.0546
Schistosoma mansoni hypothetical protein 0.0048 0.0368 0.0116
Mycobacterium ulcerans hypothetical protein 0.0024 0 0.5
Onchocerca volvulus 0.0059 0.0532 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0324 0.4487 0.4329
Leishmania major carnitine palmitoyltransferase-like protein 0.0059 0.0532 0.1187
Loa Loa (eye worm) hypothetical protein 0.0042 0.0278 0.0285
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.3193 0.2998
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.1122 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0059 0.0532 0.0261
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0059 0.0532 0.0284
Loa Loa (eye worm) hypothetical protein 0.0237 0.3193 0.3274
Echinococcus multilocularis expressed conserved protein 0.0093 0.1032 0.0775
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0059 0.0532 0.0261
Loa Loa (eye worm) hypothetical protein 0.0099 0.1122 0.115
Echinococcus granulosus expressed conserved protein 0.0093 0.1032 0.0775
Brugia malayi Choline O-acetyltransferase 0.0059 0.0532 0.0546
Onchocerca volvulus 0.0048 0.0368 0.6912
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0059 0.0532 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0693 1 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0059 0.0532 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0278 0.0285
Loa Loa (eye worm) hypothetical protein 0.0059 0.0532 0.0546
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0278 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0059 0.0532 0.0546
Onchocerca volvulus 0.0059 0.0532 1
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.1756 0.152
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0 0.5
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0059 0.0532 0.0546
Onchocerca volvulus 0.0059 0.0532 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0 0.5
Brugia malayi hypothetical protein 0.0237 0.3193 0.3274

Activities

No activities found for this compound.

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

No literature references available for this target.

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