Detailed information for compound 311043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.498 | Formula: C19H35N3O5
  • H donors: 3 H acceptors: 4 LogP: 2.64 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C)CC(C)C
  • InChi: 1S/C19H35N3O5/c1-11(2)9-14(10-23)21-16(24)13(5)20-17(25)15(12(3)4)22-18(26)27-19(6,7)8/h10-15H,9H2,1-8H3,(H,20,25)(H,21,24)(H,22,26)/t13-,14-,15-/m0/s1
  • InChiKey: JGGZXHYBMGGMLT-KKUMJFAQSA-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 tar DNA-binding protein 0.0258 0.3011 0.3011
Schistosoma mansoni hypothetical protein 0.005 0.0433 0.0433
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0278 0.0943
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0024
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0023 0.0023
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0278 0.0278
Brugia malayi hypothetical protein 0.0243 0.2816 0.9349
Brugia malayi beta-lactamase 0.0037 0.0278 0.0856
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0433 0.1374
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0402 0.0402
Schistosoma mansoni hypothetical protein 0.002 0.007 0.007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.046 0.1464
Echinococcus granulosus cpg binding protein 0.0061 0.0578 0.0578
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0278 0.0943
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0023
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0278 1
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0327 0.0327
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0037 0.0278 0.0856
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0019 0.0052 0.0109
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0123 0.1338 0.1338
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0278 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.046 0.1464
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0327 0.1019
Brugia malayi CXXC zinc finger family protein 0.0058 0.0537 0.1722
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0041 0.0061
Brugia malayi beta-lactamase family protein 0.0037 0.0278 0.0856
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0024 0.0006
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3011 0.3011
Echinococcus multilocularis expressed conserved protein 0.009 0.0927 0.0927
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0024 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0402 0.0402
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0327 1
Echinococcus granulosus expressed conserved protein 0.009 0.0927 0.0927
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0327 0.0327
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.0998 0.5
Brugia malayi CHE-14 protein 0.0041 0.0327 0.1019
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0019 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0243 0.2816 0.9349
Echinococcus multilocularis geminin 0.0523 0.6269 0.6269
Schistosoma mansoni hypothetical protein 0.0039 0.0309 0.0309
Schistosoma mansoni hypothetical protein 0.0039 0.0309 0.0309
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3011 0.3011
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0024
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.1503 0.1503
Toxoplasma gondii ABC1 family protein 0.0037 0.0278 0.2217
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0402 0.0402
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.1017 0.1017
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.1503 0.1503
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0142 0.0142
Schistosoma mansoni patched 1 0.0041 0.0327 0.0327
Schistosoma mansoni hypothetical protein 0.0523 0.6269 0.6269
Echinococcus multilocularis cpg binding protein 0.0061 0.0578 0.0578
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0044 0.0044
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0278 0.0943
Schistosoma mansoni survival motor neuron protein 0.005 0.0433 0.0433
Loa Loa (eye worm) TAR-binding protein 0.0258 0.3011 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0258 0.0789
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0023 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.0998 0.3266
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0278 0.0856
Loa Loa (eye worm) RNA binding protein 0.0258 0.3011 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0278 0.0856
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0023 0.0023
Mycobacterium ulcerans beta-lactamase 0.0037 0.0278 1
Onchocerca volvulus 0.005 0.0433 0.5983
Onchocerca volvulus 0.0058 0.0537 1
Schistosoma mansoni cpg binding protein 0.0061 0.0578 0.0578
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0142 0.0142
Mycobacterium tuberculosis Conserved protein 0.0037 0.0278 0.0943
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0024 0.0024
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0278 0.0943
Schistosoma mansoni cpg binding protein 0.0058 0.0537 0.0537
Leishmania major hypothetical protein, conserved 0.0037 0.0278 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0044 0.0044
Loa Loa (eye worm) beta-lactamase 0.0037 0.0278 0.0856
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0278 0.0856
Schistosoma mansoni hypothetical protein 0.0523 0.6269 0.6269
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0023
Mycobacterium leprae Probable lipase LipE 0.0037 0.0278 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0016 0.0024 0.0006
Echinococcus multilocularis protein dispatched 1 0.0047 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0095 0.0998 0.3266
Mycobacterium ulcerans hypothetical protein 0.0037 0.0278 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.005 0.0441 0.1399
Loa Loa (eye worm) hypothetical protein 0.0037 0.0278 0.0856
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3011 0.3011
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0278 0.0943
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0142 0.0142
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.046 0.1464
Echinococcus granulosus geminin 0.0523 0.6269 0.6269
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0278 1
Brugia malayi RNA binding protein 0.0258 0.3011 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0327 0.1019
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0258 0.3011 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.0998 0.0998
Echinococcus multilocularis protein patched 0.0041 0.0327 0.0327
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0278 0.0943
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0278 0.0278
Loa Loa (eye worm) hypothetical protein 0.0052 0.046 0.1464
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0327 0.0327
Chlamydia trachomatis glutamine binding protein 0.0019 0.0052 0.5
Schistosoma mansoni hypothetical protein 0.0039 0.0309 0.0309
Mycobacterium tuberculosis Conserved protein 0.0037 0.0278 0.0943
Loa Loa (eye worm) hypothetical protein 0.0037 0.0278 0.0856
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0278 0.0943
Echinococcus granulosus tar DNA binding protein 0.0258 0.3011 0.3011
Schistosoma mansoni hypothetical protein 0.0039 0.0309 0.0309
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0402 0.0402
Echinococcus granulosus GPCR family 2 0.0016 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0024
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0023
Brugia malayi beta-lactamase family protein 0.0037 0.0278 0.0856
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0024 0.0024
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.2816 0.2816
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0278 0.0278
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0278 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0278 1
Schistosoma mansoni hypothetical protein 0.0825 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0402 0.0402
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.2816 0.2816
Mycobacterium ulcerans lipase LipD 0.0037 0.0278 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0024 0.0024
Brugia malayi TAR-binding protein 0.0258 0.3011 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0278 0.0943
Loa Loa (eye worm) CXXC zinc finger family protein 0.0058 0.0537 0.1722
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0024
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.2735 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.011 0.1176 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0402 0.0402
Echinococcus multilocularis GPCR, family 2 0.0016 0.0024 0.0024
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0023
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0402 0.1269
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0019 0.0052 0.5
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3011 0.3011
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0278 1
Echinococcus multilocularis tar DNA binding protein 0.0258 0.3011 0.3011
Brugia malayi RNA recognition motif domain containing protein 0.0258 0.3011 1
Schistosoma mansoni cpg binding protein 0.0061 0.0578 0.0578
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0278 0.0278
Loa Loa (eye worm) hypothetical protein 0.0037 0.0278 0.0856
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0402 0.1269
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0044 0.007
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0024 0.0006
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0019 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0278 0.0856
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0402 0.0402
Schistosoma mansoni hypothetical protein 0.0035 0.0258 0.0258
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0785 0.9508 0.9508
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0258 0.0789
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0278 1
Echinococcus multilocularis dnaJ subfamily B 0.0825 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 nM Inhibitory activity against Cysteinyl protease was evaluated ChEMBL. 9871695

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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