Detailed information for compound 1086039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.356 | Formula: C16H21N3O4
  • H donors: 4 H acceptors: 4 LogP: 0.66 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC(=O)C[C@H](C(=O)NO)NC(=O)/C=C/c1ccccc1
  • InChi: 1S/C16H21N3O4/c1-2-10-17-15(21)11-13(16(22)19-23)18-14(20)9-8-12-6-4-3-5-7-12/h3-9,13,23H,2,10-11H2,1H3,(H,17,21)(H,18,20)(H,19,22)/b9-8+/t13-/m1/s1
  • InChiKey: MJPAIGFBKXBHSC-MMQHEFTJSA-N  


Substructure search Similarity search

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
Schistosoma mansoni cpg binding protein 0.0063 0.1642 0.3003
Loa Loa (eye worm) RNA binding protein 0.0065 0.1689 0.3638
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0241 0.0099
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0848 0.0924
Entamoeba histolytica hypothetical protein 0.019 0.5469 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.2754 0.6317
Loa Loa (eye worm) CXXC zinc finger family protein 0.006 0.154 0.3264
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.187 0.1669
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1689 0.3088
Schistosoma mansoni transcription factor LCR-F1 0.019 0.5469 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.681 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.1185 0.0967
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0048 0.1185 0.0967
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.2754 0.4859
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0048 0.1185 0.0967
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0848 0.1551
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.4219 0.7634
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.2754 0.4859
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.1185 0.0967
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1689 0.3088
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0848 0.7686
Echinococcus granulosus geminin 0.0181 0.5204 0.9499
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0848 0.0622
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.1059 0.2711
Onchocerca volvulus 0.006 0.154 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0848 0.7686
Mycobacterium tuberculosis Conserved protein 0.0037 0.0848 0.0924
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0127 0.3555 0.6501
Loa Loa (eye worm) hypothetical protein 0.0037 0.0848 0.1526
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.187 0.1669
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0974 0.1487
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.187 0.1669
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0241 0.0099
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0848 0.0924
Echinococcus granulosus tar DNA binding protein 0.0065 0.1689 0.284
Echinococcus multilocularis cpg binding protein 0.0063 0.1642 0.2753
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0848 0.0924
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.4219 0.7716
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0241 0.0099
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0848 0.7426
Brugia malayi beta-lactamase family protein 0.0037 0.0848 0.1162
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.187 0.1669
Trichomonas vaginalis esterase, putative 0.0037 0.0848 0.7686
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0848 0.1526
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.187 0.3116
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.187 0.2038
Mycobacterium leprae Probable lipase LipE 0.0037 0.0848 0.5
Entamoeba histolytica hypothetical protein 0.019 0.5469 1
Leishmania major hypothetical protein, conserved 0.0037 0.0848 0.0622
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0241 0.0441
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0848 0.0622
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.187 0.342
Entamoeba histolytica hypothetical protein 0.019 0.5469 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1689 0.3088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2754 0.5036
Echinococcus granulosus histone acetyltransferase KAT2B 0.0145 0.4094 0.7396
Toxoplasma gondii hypothetical protein 0.0055 0.1397 0.383
Toxoplasma gondii ABC1 family protein 0.0037 0.0848 0.2013
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0848 0.0924
Schistosoma mansoni cpg binding protein 0.0063 0.1642 0.3003
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.4219 0.761
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0974 0.1487
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.1059 1
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1689 0.284
Mycobacterium tuberculosis Conserved hypothetical protein 0.018 0.5145 0.7466
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0848 0.1249
Schistosoma mansoni hypothetical protein 0.0181 0.5204 0.9517
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0848 0.7686
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2754 0.5036
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.187 0.3184
Brugia malayi CXXC zinc finger family protein 0.006 0.154 0.2484
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0291 0.0096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2754 0.5036
Schistosoma mansoni cpg binding protein 0.006 0.154 0.2816
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0848 0.1249
Loa Loa (eye worm) hypothetical protein 0.0037 0.0848 0.1526
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.15 0.129
Echinococcus multilocularis geminin 0.0181 0.5204 0.9499
Schistosoma mansoni hypothetical protein 0.019 0.5469 1
Mycobacterium ulcerans hypothetical protein 0.018 0.5145 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1689 0.3638
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.1059 0.1648
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0241 0.0099
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.1059 0.2711
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0848 0.1551
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.1059 1
Brugia malayi beta-lactamase family protein 0.0037 0.0848 0.1162
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1689 0.3638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.2754 0.4807
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.1059 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0241 0.0099
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0848 0.0622
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.2754 0.4859
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0848 0.7686
Entamoeba histolytica hypothetical protein 0.019 0.5469 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0848 0.7686
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0848 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.187 0.4094
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1689 0.3088
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0949 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.019 0.5469 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0848 0.0924
Echinococcus granulosus cpg binding protein 0.0063 0.1642 0.2753
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0298 0.0144
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.019 0.5469 1
Schistosoma mansoni hypothetical protein 0.0181 0.5204 0.9517
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.2754 0.4859
Loa Loa (eye worm) hypothetical protein 0.0037 0.0848 0.1526
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.4597 0.4463
Loa Loa (eye worm) hypothetical protein 0.0037 0.0848 0.1526
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1689 0.3088
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0298 0.0208
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0341 1 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0848 0.1526
Mycobacterium tuberculosis Conserved protein 0.0037 0.0848 0.0924
Loa Loa (eye worm) hypothetical protein 0.0037 0.0848 0.1526
Brugia malayi TAR-binding protein 0.0065 0.1689 0.2769
Loa Loa (eye worm) hypothetical protein 0.0037 0.0848 0.1526
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0341 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0189 0.0345
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0298 0.0208
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.4597 0.4463
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0949 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0848 0.0924
Brugia malayi beta-lactamase 0.0037 0.0848 0.1162
Brugia malayi RNA binding protein 0.0065 0.1689 0.2769
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0341 1 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0848 0.0924
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0848 0.0924
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0161 0.4597 0.4463
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0241 0.0099
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1689 0.2769
Loa Loa (eye worm) acetyltransferase 0.0149 0.4219 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0117 0.3258 1
Brugia malayi hypothetical protein 0.019 0.5469 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0848 0.1162
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.187 0.3184

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 36 uM Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis ChEMBL. 19782572
IC50 (binding) = 131 uM Inhibition of MMP2 ChEMBL. 19782572

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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