Detailed information for compound 1767926

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.263 | Formula: C20H29BF2N2O4
  • H donors: 4 H acceptors: 4 LogP: -0.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OB(CCCCC(C1CC2CCC(C1)N2Cc1ccc(c(c1)F)F)(C(=O)O)N)O
  • InChi: 1S/C20H29BF2N2O4/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28)29/h3,6,9,14-16,28-29H,1-2,4-5,7-8,10-12,24H2,(H,26,27)
  • InChiKey: ARDWWKALWVMWKW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginase 1 Starlite/ChEMBL References
Homo sapiens arginase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica Arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium vivax arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium yoelii arginase Get druggable targets OG5_128245 All targets in OG5_128245
Candida albicans likely arginase similar to S. cerevisiae CAR1 (YPL111W) involved in arginine catabolism to ornithine Get druggable targets OG5_128245 All targets in OG5_128245
Candida albicans likely arginase similar to S. cerevisiae CAR1 (YPL111W) involved in arginine catabolism to ornithine Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania mexicana arginase Get druggable targets OG5_128245 All targets in OG5_128245
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania major arginase Get druggable targets OG5_128245 All targets in OG5_128245
Schistosoma japonicum ko:K01476 arginase [EC3.5.3.1], putative Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania infantum arginase Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania braziliensis arginase Get druggable targets OG5_128245 All targets in OG5_128245
Schistosoma mansoni arginase Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus granulosus arginase 2 mitochondrial Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium berghei arginase Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus granulosus 3'partial|arginase 2 mitochondrial Get druggable targets OG5_128245 All targets in OG5_128245
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128245 All targets in OG5_128245
Trichomonas vaginalis Arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus multilocularis arginase 2, mitochondrial Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania donovani arginase Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium falciparum arginase Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium knowlesi arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus multilocularis Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium yoelii arginase Get druggable targets OG5_128245 All targets in OG5_128245

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
Trypanosoma cruzi histone deacetylase, putative 0.0152 0.245 0.3991
Entamoeba histolytica Arginase, putative 0.0414 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0235 0.4851 1
Trichomonas vaginalis conserved hypothetical protein 0.0414 1 1
Trypanosoma cruzi arginase, putative 0.0151 0.2402 0.387
Leishmania major arginase 0.0414 1 1
Schistosoma mansoni histone deacetylase 0.0235 0.4851 0.4602
Loa Loa (eye worm) histone deacetylase 7A 0.0152 0.245 0.505
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0119 0.1497 0.0702
Giardia lamblia Histone deacetylase 0.0235 0.4851 0.5
Trypanosoma cruzi agmatinase, putative 0.0151 0.2402 0.387
Echinococcus multilocularis histone deacetylase 7 0.0152 0.245 0.1744
Brugia malayi Histone deacetylase family protein 0.0152 0.245 0.3991
Plasmodium falciparum histone deacetylase 1 0.0235 0.4851 0.318
Echinococcus granulosus histone deacetylase 7 0.0152 0.245 0.1744
Trypanosoma cruzi histone deacetylase, putative 0.0152 0.245 0.3991
Loa Loa (eye worm) histone deacetylase 0.0152 0.245 0.505
Loa Loa (eye worm) hypothetical protein 0.0097 0.0856 0.1764
Echinococcus granulosus histone deacetylase 6 0.0152 0.245 0.1744
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0119 0.1497 0.0702
Echinococcus granulosus arginase 2 mitochondrial 0.0414 1 1
Schistosoma mansoni lipoxygenase 0.0119 0.1497 0.1086
Echinococcus multilocularis histone deacetylase 1 0.0235 0.4851 0.4369
Echinococcus granulosus histone deacetylase 0.0152 0.245 0.1744
Trypanosoma brucei histone deacetylase 1 0.0235 0.4851 1
Plasmodium vivax histone deacetylase 1, putative 0.0235 0.4851 0.4369
Onchocerca volvulus Histone deacetylase 10 homolog 0.0097 0.0856 0.5
Plasmodium vivax arginase, putative 0.0414 1 1
Brugia malayi Histone deacetylase 1 0.0235 0.4851 1
Schistosoma mansoni histone deacetylase 4 5 0.0152 0.245 0.2085
Trichomonas vaginalis Arginase, putative 0.0414 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0235 0.4851 1
Trichomonas vaginalis conserved hypothetical protein 0.0414 1 1
Echinococcus granulosus histone deacetylase 6 0.0164 0.2799 0.2126
Trypanosoma cruzi histone deacetylase, putative 0.0152 0.245 0.3991
Echinococcus multilocularis histone deacetylase 0.0152 0.245 0.1744
Trypanosoma brucei histone deacetylase 4 0.0152 0.245 0.3991
Trypanosoma cruzi agmatinase, putative 0.0151 0.2402 0.387
Loa Loa (eye worm) histone deacetylase 1 0.0235 0.4851 1
Trypanosoma brucei histone deacetylase, putative 0.0152 0.245 0.3991
Plasmodium vivax histone deacetylase 2, putative 0.0152 0.245 0.1744
Brugia malayi histone deacetylase 3 (HD3) 0.0235 0.4851 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.4851 1
Leishmania major histone deacetylase, putative 0.0152 0.245 0.0064
Trypanosoma cruzi histone deacetylase 1, putative 0.0235 0.4851 1
Echinococcus multilocularis 0.0414 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0235 0.4851 1
Echinococcus multilocularis arginase 2, mitochondrial 0.0414 1 1
Plasmodium vivax histone deacetylase, putative 0.0152 0.245 0.1744
Schistosoma mansoni histone deacetylase 0.0235 0.4851 0.4602
Toxoplasma gondii histone deacetylase HDAC1 0.0152 0.245 0.3991
Schistosoma mansoni histone deacetylase 1 2 3 0.0097 0.0856 0.0413
Echinococcus multilocularis histone deacetylase 3 0.0235 0.4851 0.4369
Trypanosoma cruzi histone deacetylase 1, putative 0.0235 0.4851 1
Leishmania major histone deacetylase, putative 0.0235 0.4851 0.3224
Echinococcus granulosus histone deacetylase 3 0.0235 0.4851 0.4369
Leishmania major histone deacetylase, putative 0.0235 0.4851 0.3224
Echinococcus multilocularis histone deacetylase 6 0.0152 0.245 0.1744
Trypanosoma cruzi arginase, putative 0.0151 0.2402 0.387
Schistosoma mansoni histone deacetylase hda2 0.0164 0.2799 0.2451
Echinococcus granulosus histone deacetylase 1 0.0235 0.4851 0.4369
Leishmania major histone deacetylase, putative 0.0152 0.245 0.0064
Schistosoma mansoni arginase 0.0414 1 1
Echinococcus granulosus histone deacetylase 6 0.0152 0.245 0.1744
Trypanosoma brucei histone deacetylase 3 0.0152 0.245 0.3991
Echinococcus multilocularis histone deacetylase 6 0.0152 0.245 0.1744
Brugia malayi Histone deacetylase family protein 0.0152 0.245 0.3991
Trypanosoma brucei agmatinase, putative 0.0151 0.2402 0.387
Echinococcus multilocularis histone deacetylase 6 0.0164 0.2799 0.2126
Loa Loa (eye worm) histone deacetylase 3 0.0235 0.4851 1
Loa Loa (eye worm) histone deacetylase 11 0.0097 0.0856 0.1764
Schistosoma mansoni histone deacetylase hda2 0.0097 0.0856 0.0413
Plasmodium falciparum arginase 0.0414 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0152 0.245 0.2085

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 22 nM Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay ChEMBL. 23886684
IC50 (binding) = 33 nM Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay ChEMBL. 23886684

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.

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