Detailed information for compound 955301

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.641 | Formula: C27H39N7O8
  • H donors: 6 H acceptors: 7 LogP: 0.64 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: C=CCOC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C)CCCNC(=N)NC(=O)NC)C)Cc1ccccc1
  • InChi: 1S/C27H39N7O8/c1-5-14-42-22(36)16-20(25(39)40)32-23(37)21(15-18-10-7-6-8-11-18)34(4)24(38)19(31-17(2)35)12-9-13-30-26(28)33-27(41)29-3/h5-8,10-11,19-21H,1,9,12-16H2,2-4H3,(H,31,35)(H,32,37)(H,39,40)(H4,28,29,30,33,41)/t19-,20-,21-/m0/s1
  • InChiKey: RPCAFFCBAGRPKK-ACRUOGEOSA-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
Serratia marcescens Chitinase A Starlite/ChEMBL References
Serratia marcescens Chitinase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Leishmania major chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Mycobacterium ulcerans chitinase/cellulase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Entamoeba histolytica chitinase, putative Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) microfilarial chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) cuticular endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi Endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Candida albicans chitinase similar to Ajellomyces capsulatus CTS1 Get druggable targets OG5_126929 All targets in OG5_126929
Leishmania infantum chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Mycobacterium ulcerans chitinase/cellulase Get druggable targets OG5_126929 All targets in OG5_126929
Candida albicans chitinase similar to Ajellomyces capsulatus CTS1 Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) chitinase I Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Leishmania donovani chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929

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
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0101 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0359 0.1436 0.3344
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0134 0.0185 0.1288
Mycobacterium ulcerans chitinase/cellulase 0.0155 0.03 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1901 1 1
Leishmania major chitinase 0.0182 0.0449 0.3129
Onchocerca volvulus Putative endochitinase 0.0182 0.0449 1
Schistosoma mansoni hypothetical protein 0.0167 0.0369 0.0369
Loa Loa (eye worm) chitinase I 0.0182 0.0449 0.0449
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.0234 0.0737 0.0737
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1901 1 1
Toxoplasma gondii aminopeptidase N, putative 0.0101 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0101 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.03 0.03
Toxoplasma gondii aminopeptidase N protein 0.0101 0 0.5
Brugia malayi Endochitinase 0.0182 0.0449 0.1046
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0101 0 0.5
Trypanosoma cruzi Emopamil binding protein, putative 0.0134 0.0185 0.1288
Loa Loa (eye worm) hypothetical protein 0.0359 0.1436 0.1436
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0101 0 0.5
Toxoplasma gondii aminopeptidase n, putative 0.0101 0 0.5
Onchocerca volvulus Putative endochitinase 0.0182 0.0449 1
Mycobacterium ulcerans chitinase/cellulase 0.0155 0.03 1
Brugia malayi endochitinase 0.0182 0.0449 0.1046
Onchocerca volvulus Putative endochitinase 0.0182 0.0449 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0101 0 0.5
Onchocerca volvulus Putative endochitinase 0.0182 0.0449 1
Brugia malayi hypothetical protein 0.0874 0.4294 1
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0134 0.0185 0.1288
Loa Loa (eye worm) cuticular endochitinase 0.0182 0.0449 0.0449
Trypanosoma brucei C-8 sterol isomerase, putative 0.0359 0.1436 1
Entamoeba histolytica chitinase, putative 0.0182 0.0449 1
Leishmania major hypothetical protein, conserved 0.0134 0.0185 0.1288
Echinococcus granulosus geminin 0.0167 0.0369 0.0369
Trypanosoma brucei Emopamil binding protein, putative 0.0134 0.0185 0.1288
Onchocerca volvulus Putative endochitinase 0.0182 0.0449 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1901 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0359 0.1436 1
Loa Loa (eye worm) microfilarial chitinase 0.0155 0.03 0.03
Brugia malayi hypothetical protein 0.0234 0.0737 0.1717
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0101 0 0.5
Brugia malayi endochitinase 0.0182 0.0449 0.1046
Loa Loa (eye worm) hypothetical protein 0.0184 0.046 0.046
Leishmania major C-8 sterol isomerase-like protein 0.0359 0.1436 1
Schistosoma mansoni hypothetical protein 0.0167 0.0369 0.0369
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0134 0.0185 0.1288
Echinococcus multilocularis geminin 0.0167 0.0369 0.0369
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.0737 0.0737
Trypanosoma cruzi Emopamil binding protein, putative 0.0134 0.0185 0.1288
Mycobacterium tuberculosis Possible chitinase 0.0155 0.03 0.5
Onchocerca volvulus 0.0134 0.0185 0.4116
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0101 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.13 uM Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB ChEMBL. 19297173
IC50 (binding) = 0.14 uM Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA ChEMBL. 19297173
IC50 (binding) > 30 uM Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC ChEMBL. 19297173

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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