Detailed information for compound 1061861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.482 | Formula: C22H28N4O5
  • H donors: 2 H acceptors: 4 LogP: 1.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CC1OC(=O)c2c1cccc2)CC(C)C
  • InChi: 1S/C22H28N4O5/c1-4-5-10-25-19(23)18(20(28)24-22(25)30)26(12-13(2)3)17(27)11-16-14-8-6-7-9-15(14)21(29)31-16/h6-9,13,16H,4-5,10-12,23H2,1-3H3,(H,24,28,30)
  • InChiKey: MIXFYMUZPCPJMC-UHFFFAOYSA-N  


Substructure search Similarity search

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus snurportin 1 0.0335 0.2327 0.4222
Loa Loa (eye worm) transcription factor SMAD2 0.0259 0.1755 0.1724
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0091 0.0092
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0088 0.0472 0.0794
Echinococcus granulosus importin subunit beta 1 0.0031 0.0045 0.0005
Loa Loa (eye worm) hypothetical protein 0.0899 0.6571 0.6558
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.0472 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0091 0.0054
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0118 0.0346
Schistosoma mansoni mannosyl-oligosaccharidealpha-12-mannosidase-r el ated 0.0032 0.0051 0.0016
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0088 0.0472 0.0794
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0261 0.0994
Plasmodium falciparum importin beta, putative 0.0031 0.0045 0.063
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0304 0.0268
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.042 0.0602
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.042 0.0699
Onchocerca volvulus Fxna peptidase homolog 0.0088 0.0472 0.4321
Mycobacterium ulcerans hypothetical protein 0.0088 0.0472 0.1752
Loa Loa (eye worm) MH2 domain-containing protein 0.0259 0.1755 0.1724
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.1082 0.1071
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0091 0.0225
Onchocerca volvulus Putative zinc finger protein 0.0032 0.0051 0.0099
Entamoeba histolytica hypothetical protein 0.0039 0.0105 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.042 0.886
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0091 0.1937
Echinococcus multilocularis expressed protein 0.0032 0.0051 0.001
Onchocerca volvulus 0.0163 0.1037 1
Schistosoma mansoni alpha glucosidase 0.0038 0.0091 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.0472 1
Echinococcus granulosus expressed protein 0.0032 0.0051 0.0018
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0304 0.0268
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.012 0.0714 1
Loa Loa (eye worm) hypothetical protein 0.1235 0.9094 0.9091
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0045 0.0003
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0091 0.1937
Brugia malayi RNA binding protein 0.0066 0.0304 0.1186
Brugia malayi hypothetical protein 0.0163 0.1037 0.4501
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.1082 0.4707
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.042 0.886
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0091 0.1937
Onchocerca volvulus 0.0032 0.0051 0.0099
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0088 0.0472 1
Echinococcus multilocularis muscleblind protein 1 0.0325 0.2252 0.2275
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0091 0.1937
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0045 0.0558
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0105 0.0065
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0091 0.1937
Echinococcus multilocularis microtubule associated protein 2 0.0751 0.5453 0.557
Brugia malayi nicalin 0.0088 0.0472 0.1945
Trypanosoma cruzi glutaminyl cyclase, putative 0.0088 0.0472 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0088 0.0472 0.0443
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.042 0.5
Brugia malayi leucyl aminopeptidase 0.0088 0.0472 0.1945
Brugia malayi Muscleblind-like protein 0.0325 0.2252 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0304 0.0417
Brugia malayi FXNA 0.0088 0.0472 0.1945
Mycobacterium tuberculosis Conserved protein 0.0088 0.0472 0.5192
Echinococcus granulosus tar DNA binding protein 0.0066 0.0304 0.0485
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0209 0.0173
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0105 0.0117
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.042 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.1082 0.1923
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0304 0.0417
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.042 0.0389
Onchocerca volvulus 0.0098 0.0545 0.5062
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.012 0.0714 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0472 0.0436
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0304 0.1186
Echinococcus granulosus muscleblind protein 0.0325 0.2252 0.4085
Schistosoma mansoni nicalin (M28 family) 0.0088 0.0472 0.0684
Schistosoma mansoni Fxna peptidase (M28 family) 0.0088 0.0472 0.0684
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0091 0.0051
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0091 0.1937
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.018 0.0221
Plasmodium vivax importin-beta 2, putative 0.0031 0.0045 0.063
Loa Loa (eye worm) hypothetical protein 0.0031 0.0042 0.0004
Schistosoma mansoni microtubule-associated protein tau 0.0751 0.5453 0.8608
Echinococcus multilocularis e3 ubiquitin protein ligase RNF13 0.0032 0.0051 0.001
Trypanosoma brucei glutaminyl cyclase, putative 0.0088 0.0472 1
Schistosoma mansoni alpha-glucosidase 0.0146 0.0905 0.1373
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0304 0.0417
Loa Loa (eye worm) hypothetical protein 0.0088 0.0472 0.0436
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.018 0.0221
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0042 0.0004
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0088 0.0472 0.0443
Loa Loa (eye worm) hypothetical protein 0.0163 0.1037 0.1003
Schistosoma mansoni zinc finger protein 0.0032 0.0051 0.0016
Brugia malayi TAR-binding protein 0.0066 0.0304 0.1186
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0091 0.1937
Loa Loa (eye worm) hypothetical protein 0.0081 0.042 0.0384
Loa Loa (eye worm) hypothetical protein 0.0031 0.0045 0.0007
Brugia malayi MH2 domain containing protein 0.0259 0.1755 0.7752
Entamoeba histolytica hypothetical protein 0.0039 0.0105 1
Brugia malayi hypothetical protein 0.0039 0.0105 0.0286
Echinococcus multilocularis snurportin 1 0.0335 0.2327 0.2352
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0261 0.0994
Onchocerca volvulus Glutaminyl cyclase homolog 0.0088 0.0472 0.4321
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.018 0.0628
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0304 0.0417
Brugia malayi PA domain containing protein 0.0032 0.0051 0.0044
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.042 1
Schistosoma mansoni protease 0.0032 0.0051 0.0016
Schistosoma mansoni importin beta-1 0.0031 0.0045 0.0005
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0091 0.8703
Loa Loa (eye worm) hypothetical protein 0.006 0.0261 0.0225
Loa Loa (eye worm) PA domain-containing protein 0.0032 0.0051 0.0014
Onchocerca volvulus 0.0088 0.0472 0.4321
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0105 0.0101
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0042 0.0004
Schistosoma mansoni hypothetical protein 0.0176 0.1133 0.1737
Loa Loa (eye worm) hypothetical protein 0.0325 0.2252 0.2223
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0091 0.1937
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0088 0.0472 0.0443
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0304 0.027
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0335 0.2327 0.2298
Schistosoma mansoni hypothetical protein 0.0176 0.1133 0.1737
Loa Loa (eye worm) hypothetical protein 0.0041 0.0118 0.0081
Schistosoma mansoni zinc finger protein 0.0032 0.0051 0.0016
Brugia malayi Peptidase family M28 containing protein 0.0088 0.0472 0.1945
Brugia malayi Importin beta-1 subunit 0.0031 0.0045 0.0013
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0209 0.4744
Schistosoma mansoni alpha-glucosidase 0.0146 0.0905 0.1373
Loa Loa (eye worm) hypothetical protein 0.0325 0.2252 0.2223
Toxoplasma gondii peptidase, M28 family protein 0.0088 0.0472 1
Echinococcus granulosus e3 ubiquitin protein ligase RNF13 0.0032 0.0051 0.0018
Loa Loa (eye worm) hypothetical protein 0.0088 0.0472 0.0436
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.0472 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.018 0.0143
Schistosoma mansoni hypothetical protein 0.0335 0.2327 0.3635
Brugia malayi RNA, U transporter 1 0.0089 0.0479 0.198
Onchocerca volvulus Fxna peptidase homolog 0.0088 0.0472 0.4321
Loa Loa (eye worm) RNA binding protein 0.0066 0.0304 0.0268
Echinococcus multilocularis geminin 0.0176 0.1133 0.1124
Brugia malayi Probable ClpP-like protease 0.0081 0.042 0.1711
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.042 1
Onchocerca volvulus Fxna peptidase homolog 0.0088 0.0472 0.4321
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.042 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0091 0.1937
Echinococcus multilocularis muscleblind protein 0.0325 0.2252 0.2275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.018 0.0256
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0088 0.0472 0.0684
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.1082 0.1049
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.1082 0.1071
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0209 0.031
Leishmania major hypothetical protein, conserved 0.0088 0.0472 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.018 0.0221
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0091 0.1937
Schistosoma mansoni hypothetical protein 0.0039 0.0105 0.0101
Entamoeba histolytica hypothetical protein 0.0039 0.0105 1
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0088 0.0472 0.0684
Trypanosoma brucei glucosidase, putative 0.0038 0.0091 0.1095
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0091 0.1937
Loa Loa (eye worm) leucyl aminopeptidase 0.0088 0.0472 0.0436
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.018 0.0256
Trypanosoma brucei PA domain containing protein, putative 0.0032 0.0051 0.0161
Schistosoma mansoni hypothetical protein 0.0041 0.0118 0.0122
Trypanosoma cruzi glutaminyl cyclase, putative 0.0088 0.0472 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.018 0.0143
Entamoeba histolytica hypothetical protein 0.0039 0.0105 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0091 0.1592
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0032 0.0051 0.0018
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0091 0.8703
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0091 0.1937
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.1323 0.9757 1
Toxoplasma gondii hypothetical protein 0.0088 0.0472 1
Echinococcus granulosus geminin 0.0176 0.1133 0.2017
Echinococcus multilocularis er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha 0.0032 0.0051 0.001
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.042 1
Toxoplasma gondii hypothetical protein 0.0032 0.0051 0.071
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.018 0.0144
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0088 0.0472 0.0794
Echinococcus granulosus microtubule associated protein 2 0.0751 0.5453 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0867 0.6328 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0304 0.0417
Leishmania major glutaminyl cyclase, putative 0.0088 0.0472 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0261 0.0225
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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