Detailed information for compound 944125

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.439 | Formula: C22H24F3N3O4
  • H donors: 3 H acceptors: 2 LogP: 4.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1ccc(cc1)O[C@@H]1CC[C@@H](CC1)NC(=O)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18+
  • InChiKey: JNPWHXLRBKEIPP-RHNCMZPLSA-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
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0077 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1945 0.4169 0.4169
Loa Loa (eye worm) hypothetical protein 0.2613 0.566 0.566
Treponema pallidum uridine phosphorylase (udp) 0.018 0.0229 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.0159 0.0159
Mycobacterium leprae conserved hypothetical protein 0.0077 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0077 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0077 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Mycobacterium leprae conserved hypothetical protein 0.0077 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0077 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.269 0.5831 1
Plasmodium falciparum purine nucleoside phosphorylase 0.018 0.0229 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.018 0.0229 0.0393
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.018 0.0229 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0077 0 0.5
Onchocerca volvulus 0.4558 1 1
Brugia malayi Raf kinase 0.0253 0.0392 1
Giardia lamblia Hypothetical protein 0.269 0.5831 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.269 0.5831 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.018 0.0229 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4481 0.9828 0.9828
Loa Loa (eye worm) raf kinase 0.026 0.0409 0.0409
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.0412 0.0412
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4481 0.9828 0.9828
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.018 0.0229 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1945 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1945 0.4169 0.4169
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4558 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4481 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4481 0.9828 0.9828
Toxoplasma gondii Purine nucleoside phosphorylase 0.018 0.0229 1
Mycobacterium leprae conserved hypothetical protein 0.0077 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.0412 0.0412
Plasmodium vivax purine nucleoside phosphorylase, putative 0.018 0.0229 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.1498 0.3172 0.5439
Mycobacterium ulcerans hypothetical protein 0.269 0.5831 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0077 0 0.5
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.4481 0.9828 0.9828
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0077 0 0.5
Giardia lamblia Hypothetical protein 0.269 0.5831 0.5
Loa Loa (eye worm) hypothetical protein 0.4558 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.018 0.0229 0.0393
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1945 0.4169 0.4169
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.1498 0.3172 1
Schistosoma mansoni 6-phosphofructokinase 0.4558 1 1

Activities

Activity type Activity value Assay description Source Reference
Stabilty (ADMET) = 101 % Stability in human liver microsomes assessed as compound remaining at 1 uM after 30 mins by mass spectrometry ChEMBL. 25479771

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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