Detailed information for compound 263423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.374 | Formula: C20H18F6N4O
  • H donors: 2 H acceptors: 2 LogP: 4.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(COC[C@H](c2ccccc2)NCc2n[nH]cn2)cc(c1)C(F)(F)F)(F)F
  • InChi: 1S/C20H18F6N4O/c21-19(22,23)15-6-13(7-16(8-15)20(24,25)26)10-31-11-17(14-4-2-1-3-5-14)27-9-18-28-12-29-30-18/h1-8,12,17,27H,9-11H2,(H,28,29,30)/t17-/m1/s1
  • InChiKey: DJOMTTZOLFQUNF-QGZVFWFLSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

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
Leishmania major hexokinase, putative 0.1353 0.2349 0.2349
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0287 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0462 0.0386 0.0431
Loa Loa (eye worm) hexokinase 0.0419 0.0291 0.0325
Echinococcus multilocularis hexokinase type 2 0.1353 0.2349 0.2626
Toxoplasma gondii glutamine synthetase, type I, putative 0.0358 0.0157 0.0157
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4347 0.8943 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4347 0.8943 1
Echinococcus granulosus carbonic anhydrase 0.2592 0.5077 0.5677
Loa Loa (eye worm) hexokinase 0.0849 0.1238 0.1384
Onchocerca volvulus Matrilysin homolog 0.0529 0.0534 0.221
Toxoplasma gondii hypothetical protein 0.2592 0.5077 0.5077
Echinococcus multilocularis hexokinase 0.1353 0.2349 0.2626
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2592 0.5077 0.5677
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4347 0.8943 1
Echinococcus granulosus carbonic anhydrase 0.2592 0.5077 0.5677
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.4827 1 1
Loa Loa (eye worm) hypothetical protein 0.0923 0.1401 0.1567
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0358 0.0157 1
Trypanosoma brucei carbonic anhydrase-like protein 0.4347 0.8943 0.8943
Onchocerca volvulus 0.1353 0.2349 1
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.4827 1 1
Echinococcus granulosus carbonic anhydrase II 0.4347 0.8943 1
Entamoeba histolytica hexokinase 2 0.1353 0.2349 0.5
Loa Loa (eye worm) hexokinase 0.1353 0.2349 0.2626
Schistosoma mansoni hexokinase 0.1353 0.2349 0.2626
Trypanosoma cruzi glutamine synthetase, putative 0.0556 0.0594 0.0594
Echinococcus granulosus hexokinase 0.1353 0.2349 0.2626
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.4827 1 1
Trypanosoma brucei glutamine synthetase, putative 0.0556 0.0594 0.0594
Plasmodium vivax glutamine synthetase, putative 0.0358 0.0157 0.0157
Echinococcus multilocularis carbonic anhydrase 0.2592 0.5077 0.5677
Loa Loa (eye worm) matrixin family protein 0.0571 0.0625 0.0699
Schistosoma mansoni carbonic anhydrase-related 0.2592 0.5077 0.5677
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.4347 0.8943 1
Loa Loa (eye worm) carbonic anhydrase 3 0.4347 0.8943 1
Treponema pallidum hexokinase (hxk) 0.1353 0.2349 0.5
Entamoeba histolytica hexokinase 1 0.1353 0.2349 0.5
Loa Loa (eye worm) hypothetical protein 0.043 0.0316 0.0353
Onchocerca volvulus Glutamine synthetase homolog 0.0358 0.0157 0.0592
Onchocerca volvulus 0.1353 0.2349 1
Loa Loa (eye worm) hypothetical protein 0.2592 0.5077 0.5677
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.4827 1 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.4827 1 1
Brugia malayi Hexokinase family protein 0.1353 0.2349 0.2626
Toxoplasma gondii hexokinase 0.1353 0.2349 0.2349
Trypanosoma brucei hexokinase 0.1353 0.2349 0.2349
Schistosoma mansoni hypothetical protein 0.0295 0.0019 0.0021
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2592 0.5077 0.5677
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4347 0.8943 0.8943
Schistosoma mansoni carbonic anhydrase-related 0.2592 0.5077 0.5677
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2592 0.5077 0.5677
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.4827 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4347 0.8943 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2592 0.5077 0.5677
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0824 0.1184 0.1324
Echinococcus multilocularis carbonic anhydrase 0.2592 0.5077 0.5677
Brugia malayi Matrixin family protein 0.0571 0.0625 0.0699
Brugia malayi hexokinase 0.1353 0.2349 0.2626
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0824 0.1184 0.1324
Echinococcus multilocularis hexokinase 0.1353 0.2349 0.2626
Echinococcus granulosus hexokinase 0.1353 0.2349 0.2626
Onchocerca volvulus 0.1353 0.2349 1
Schistosoma mansoni carbonic anhydrase-related 0.2592 0.5077 0.5677
Echinococcus granulosus carbonic anhydrase 0.2592 0.5077 0.5677
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.4827 1 1
Brugia malayi Hemopexin family protein 0.0295 0.0019 0.0021
Onchocerca volvulus Matrix metalloproteinase homolog 0.0462 0.0386 0.1575
Trypanosoma brucei hexokinase, putative 0.1353 0.2349 0.2349
Plasmodium falciparum hexokinase 0.1353 0.2349 0.2349
Plasmodium vivax hexokinase, putative 0.1353 0.2349 0.2349
Trypanosoma cruzi hexokinase, putative 0.1353 0.2349 0.2349
Leishmania major glutamine synthetase, putative 0.0556 0.0594 0.0594
Echinococcus multilocularis hexokinase 0.1353 0.2349 0.2626
Schistosoma mansoni amine GPCR 0.1417 0.2489 0.2783
Trypanosoma brucei hexokinase 0.1353 0.2349 0.2349
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0556 0.0594 0.0664
Onchocerca volvulus 0.0849 0.1238 0.5233
Brugia malayi Hexokinase family protein 0.0419 0.0291 0.0325
Leishmania major hexokinase, putative 0.1353 0.2349 0.2349
Schistosoma mansoni carbonic anhydrase 0.2592 0.5077 0.5677
Loa Loa (eye worm) hypothetical protein 0.2592 0.5077 0.5677
Brugia malayi hexokinase type II 0.043 0.0316 0.0353
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0358 0.0157 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0287 0 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0556 0.0594 0.0594
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2592 0.5077 0.5677
Echinococcus granulosus hexokinase 0.1353 0.2349 0.2626
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.4827 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4347 0.8943 0.8943
Brugia malayi Hexokinase family protein 0.0849 0.1238 0.1384
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2592 0.5077 0.5677
Mycobacterium ulcerans glutamine synthetase 0.0358 0.0157 1
Echinococcus granulosus hexokinase type 2 0.1353 0.2349 0.2626
Giardia lamblia Farnesyl diphosphate synthase 0.0287 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.2592 0.5077 0.5677
Loa Loa (eye worm) hypothetical protein 0.043 0.0316 0.0353
Plasmodium falciparum glutamine synthetase, putative 0.0358 0.0157 0.0157
Echinococcus granulosus glutamine synthetase 0.0556 0.0594 0.0664
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.4827 1 1
Plasmodium falciparum carbonic anhydrase 0.2592 0.5077 0.5077
Loa Loa (eye worm) hexokinase type II 0.1353 0.2349 0.2626
Echinococcus multilocularis carbonic anhydrase II 0.4347 0.8943 1
Loa Loa (eye worm) hexokinase 0.1353 0.2349 0.2626
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0358 0.0157 0.5
Loa Loa (eye worm) hypothetical protein 0.2592 0.5077 0.5677
Schistosoma mansoni hypothetical protein 0.2592 0.5077 0.5677
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0354 0.0149 0.0166
Leishmania major carbonic anhydrase-like protein 0.4347 0.8943 0.8943
Loa Loa (eye worm) Gln-2 protein 0.0358 0.0157 0.0175
Onchocerca volvulus Hexokinase homolog 0.0849 0.1238 0.5233
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0287 0 0.5
Echinococcus multilocularis glutamine synthetase 0.0556 0.0594 0.0664
Trypanosoma cruzi hexokinase, putative 0.1353 0.2349 0.2349

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells ChEMBL. 9871627
IC50 (binding) = 5 nM Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells ChEMBL. 9871627

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.