Detailed information for compound 950723

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 623.606 | Formula: C28H37N3O13
  • H donors: 3 H acceptors: 7 LogP: 0.11 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)CC(C(=O)OC)NC(=O)[C@@H](NC(=O)/C=C/c1ccc(c(c1)OC)OC)CCC(=O)NC(C(=O)OC)CC(=O)OC
  • InChi: 1S/C28H37N3O13/c1-39-20-10-7-16(13-21(20)40-2)8-11-22(32)29-17(26(36)31-19(28(38)44-6)15-25(35)42-4)9-12-23(33)30-18(27(37)43-5)14-24(34)41-3/h7-8,10-11,13,17-19H,9,12,14-15H2,1-6H3,(H,29,32)(H,30,33)(H,31,36)/b11-8+/t17-,18?,19?/m0/s1
  • InChiKey: KZGHOBSGUMPHLC-WLQAAXPGSA-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
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0038 0.0038
Onchocerca volvulus 0.0445 0.1639 1
Leishmania major cytochrome p450-like protein 0.0026 0.0038 1
Echinococcus granulosus neuroligin 0.0445 0.1639 0.1639
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0445 0.1639 0.1639
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0038 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0163 0.0561 0.0561
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.029 0.1047 0.1047
Schistosoma mansoni hypothetical protein 0.0083 0.0258 0.0258
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Onchocerca volvulus 0.0445 0.1639 1
Loa Loa (eye worm) CYP4Cod1 0.0026 0.0038 0.0038
Loa Loa (eye worm) acetyltransferase 0.0163 0.0561 0.0561
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.0122 1
Brugia malayi Carboxylesterase family protein 0.0445 0.1639 0.1639
Mycobacterium leprae Conserved hypothetical protein 0.0016 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2634 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.0451 0.0451
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0038 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0445 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0445 0.1639 0.1639
Echinococcus granulosus voltage dependent calcium channel subunit 0.0355 0.1297 0.1297
Brugia malayi MH2 domain containing protein 0.0134 0.0451 0.0451
Brugia malayi acetyltransferase, GNAT family protein 0.0163 0.0561 0.0561
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.0107 0.5
Schistosoma mansoni serine-rich repeat protein 0.0083 0.0258 0.0258
Trichomonas vaginalis glucosylceramidase, putative 0.02 0.0705 0.3843
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0445 0.1639 1
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.0107 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.0122 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0445 0.1639 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.029 0.1047 0.1047
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0445 0.1639 1
Echinococcus granulosus acetylcholinesterase 0.2634 1 1
Brugia malayi hypothetical protein 0.0445 0.1639 0.1639
Echinococcus multilocularis acetylcholinesterase 0.2634 1 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0078 0.0238 0.0238
Schistosoma mansoni BC026374 protein (S09 family) 0.0445 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.2634 1 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0038 0.0038
Brugia malayi Cytochrome P450 family protein 0.0059 0.0164 0.0164
Echinococcus granulosus BC026374 protein S09 family 0.0445 0.1639 0.1639
Schistosoma mansoni neuroligin 3 (S09 family) 0.0445 0.1639 0.1639
Trichomonas vaginalis glucosylceramidase, putative 0.029 0.1047 0.6095
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Trichomonas vaginalis glucosylceramidase, putative 0.029 0.1047 0.6095
Schistosoma mansoni acetylcholinesterase 0.0445 0.1639 0.1639
Onchocerca volvulus 0.0445 0.1639 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2634 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0445 0.1639 1
Onchocerca volvulus 0.0445 0.1639 1
Echinococcus granulosus acetylcholinesterase 0.2634 1 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0038 0.0038
Echinococcus granulosus voltage dependent calcium channel subunit 0.0162 0.0557 0.0557
Trichomonas vaginalis spcc417.12 protein, putative 0.0445 0.1639 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Mycobacterium ulcerans carboxylesterase, LipT 0.0445 0.1639 1
Trichomonas vaginalis glucosylceramidase, putative 0.029 0.1047 0.6095
Echinococcus granulosus histone acetyltransferase KAT2B 0.0158 0.0543 0.0543
Trichomonas vaginalis glucosylceramidase, putative 0.029 0.1047 0.6095
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0162 0.0557 0.0557
Brugia malayi Carboxylesterase family protein 0.0445 0.1639 0.1639
Echinococcus granulosus para nitrobenzyl esterase 0.0445 0.1639 0.1639
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0155 0.0532 0.0532
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0038 0.0038
Onchocerca volvulus 0.0445 0.1639 1
Echinococcus granulosus neuropeptide s receptor 0.0519 0.1922 0.1922
Echinococcus multilocularis neuropeptide receptor A26 0.0519 0.1922 0.1922
Trichomonas vaginalis glucosylceramidase, putative 0.029 0.1047 0.6095
Brugia malayi Carboxylesterase family protein 0.0445 0.1639 0.1639
Schistosoma mansoni gliotactin 0.0445 0.1639 0.1639
Trypanosoma brucei cytochrome P450, putative 0.0026 0.0038 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.0122 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Trichomonas vaginalis glucosylceramidase, putative 0.02 0.0705 0.3843
Echinococcus granulosus carboxylesterase 5A 0.2634 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2634 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Loa Loa (eye worm) carboxylesterase 0.0445 0.1639 0.1639
Brugia malayi Carboxylesterase family protein 0.0445 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Loa Loa (eye worm) carboxylesterase 0.2634 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0445 0.1639 0.1639
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0.0038 0.0229
Echinococcus multilocularis acetylcholinesterase 0.2634 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0355 0.1297 0.1297
Loa Loa (eye worm) hypothetical protein 0.2634 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0519 0.1922 0.1922
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.0451 0.0451
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.0666 0.3585
Brugia malayi Carboxylesterase family protein 0.2634 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.1639 0.1639
Brugia malayi Cache domain containing protein 0.0072 0.0213 0.0213
Echinococcus multilocularis BC026374 protein (S09 family) 0.0445 0.1639 0.1639
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0445 0.1639 0.1639
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0164 0.0164
Mycobacterium leprae putative cytochrome p450 0.0016 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.029 0.1047 0.6095
Echinococcus multilocularis neuroligin 0.0445 0.1639 0.1639
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.0122 0.0122
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0107 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0519 0.1922 0.1922
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0445 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0072 0.0213 0.0213
Loa Loa (eye worm) carboxylesterase 0.0445 0.1639 0.1639
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0163 0.0561 0.0561

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 213.2 uM Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry ChEMBL. 19339187
IC50 (binding) = 340.8 uM Inhibition of MMP2 ChEMBL. 19339187

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.

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