Detailed information for compound 41618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.534 | Formula: C24H37NNa2O4
  • H donors: 1 H acceptors: 4 LogP: 10.01 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCCCNc1ccc(c(c1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
  • InChi: 1S/C24H39NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20-16-17-21(23(26)27)22(19-20)24(28)29;;/h16-17,19,25H,2-15,18H2,1H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
  • InChiKey: HHEZQTGJSMLRDY-UHFFFAOYSA-L  


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
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0014 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0183 0.1331 0.7651
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.0857 1
Plasmodium vivax aspartyl proteinase, putative 0.0101 0.0599 0.2198
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Echinococcus granulosus endothelin converting enzyme 1 0.0276 0.2161 0.8483
Loa Loa (eye worm) hypothetical protein 0.008 0.041 0.1609
Plasmodium falciparum plasmepsin VII 0.0101 0.0599 0.2198
Echinococcus multilocularis caspase 8 0.0103 0.0616 0.2419
Loa Loa (eye worm) hypothetical protein 0.0209 0.156 0.6125
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Toxoplasma gondii aspartyl protease 0.0101 0.0599 0.2198
Onchocerca volvulus 0.0101 0.0599 0.3444
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0319 0.2547 0.9344
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0616 0.2419
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Trypanosoma brucei metacaspase MCA3 0.0103 0.0616 0.7139
Loa Loa (eye worm) hypothetical protein 0.0103 0.0616 0.2419
Schistosoma mansoni hypothetical protein 0.0072 0.0338 0.0338
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0067 0.0295 0.0295
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0076 0.0376 0.1474
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0103 0.0616 0.2851
Loa Loa (eye worm) hypothetical protein 0.0209 0.156 0.6125
Schistosoma mansoni hypothetical protein 0.0072 0.0338 0.0338
Trypanosoma cruzi major cysteine proteinase, putative 0.0102 0.0609 0.7098
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0319 0.2547 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0076 0.0376 1
Plasmodium vivax hypothetical protein, conserved 0.0103 0.0616 0.226
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.0857 1
Schistosoma mansoni caspase-7 (C14 family) 0.0174 0.1247 0.1247
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0076 0.0376 0.1378
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0067 0.0295 0.0295
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0119 0.0757 0.8824
Loa Loa (eye worm) hypothetical protein 0.0319 0.2547 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0103 0.0616 0.0616
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0616 0.2419
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0319 0.2547 1
Brugia malayi Peptidase family M13 containing protein 0.0276 0.2161 1
Trypanosoma brucei Metacaspase-4 0.0103 0.0616 0.7139
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0616 0.2419
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0103 0.0616 0.226
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0276 0.2161 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0014 0.016
Schistosoma mansoni inositol monophosphatase 0.0036 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0072 0.0338 0.0338
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0076 0.0376 0.1474
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Echinococcus granulosus caspase 2 0.0183 0.1331 0.5226
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0076 0.0376 0.1474
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0103 0.0616 0.226
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Schistosoma mansoni hypothetical protein 0.0072 0.0338 0.0338
Schistosoma mansoni inositol monophosphatase 0.0036 0.0014 0.0014
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0101 0.0599 0.0599
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Schistosoma mansoni hypothetical protein 0.0072 0.0338 0.0338
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Onchocerca volvulus 0.0101 0.0599 0.3444
Echinococcus multilocularis apoptotic protease activating factor 1 0.008 0.041 0.1609
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0076 0.0376 0.4289
Loa Loa (eye worm) hypothetical protein 0.0209 0.156 0.6125
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0616 0.2419
Brugia malayi peptidase family M13 containing protein 0.0067 0.0295 0.1368
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Toxoplasma gondii peptidase family M13 protein 0.0276 0.2161 0.7926
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0076 0.0376 0.1474
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0014 0.0365
Plasmodium vivax metacaspase 1, putative 0.0103 0.0616 0.226
Brugia malayi Pre-SET motif family protein 0.0201 0.1492 0.6903
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0319 0.2547 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0076 0.0376 0.1474
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Brugia malayi Cell death protein 3 precursor 0.0183 0.1331 0.616
Brugia malayi aspartic protease BmAsp-2, identical 0.0101 0.0599 0.2773
Loa Loa (eye worm) hypothetical protein 0.0183 0.1331 0.5226
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.1517 0.5956
Loa Loa (eye worm) zinc metallopeptidase 4 0.0067 0.0295 0.116
Brugia malayi Inositol-1 0.0036 0.0014 0.0063
Plasmodium falciparum plasmepsin V 0.0101 0.0599 0.2198
Trichomonas vaginalis set domain proteins, putative 0.0229 0.174 0.683
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.0857 1
Plasmodium falciparum plasmepsin III 0.0101 0.0599 0.2198
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Echinococcus multilocularis caspase 2 0.0183 0.1331 0.5226
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0076 0.0376 0.1474
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0101 0.0599 0.2198
Plasmodium falciparum plasmepsin I 0.0319 0.2547 0.9344
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0014 0.0054
Trypanosoma cruzi metacaspase 5, putative 0.0103 0.0616 0.7185
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0014 0.0054
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0319 0.2547 0.2547
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Echinococcus granulosus caspase 8 0.0103 0.0616 0.2419
Onchocerca volvulus 0.008 0.041 0.2356
Trypanosoma cruzi metacaspase, putative 0.0103 0.0616 0.7185
Brugia malayi hypothetical protein 0.0101 0.0599 0.2773
Brugia malayi Pepsin A precursor 0.0101 0.0599 0.2773
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Echinococcus granulosus caspase 3 0.0071 0.0326 0.1279
Loa Loa (eye worm) hypothetical protein 0.0209 0.156 0.6125
Loa Loa (eye worm) hypothetical protein 0.0209 0.156 0.6125
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0139 0.0939 0.0939
Mycobacterium leprae probable zinc metalloprotease 0.0276 0.2161 0.5
Loa Loa (eye worm) hypothetical protein 0.0276 0.2161 0.8483
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0014 0.016
Loa Loa (eye worm) hypothetical protein 0.0209 0.156 0.6125
Brugia malayi Eukaryotic aspartyl protease family protein 0.0101 0.0599 0.2773
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0174 0.1247 0.4896
Brugia malayi hypothetical protein 0.0101 0.0599 0.2773
Schistosoma mansoni cathepsin D (A01 family) 0.1153 1 1
Onchocerca volvulus 0.0137 0.0916 0.5268
Loa Loa (eye worm) hypothetical protein 0.0276 0.2161 0.8483
Loa Loa (eye worm) peptidase family M13 containing protein 0.0204 0.1517 0.5956
Loa Loa (eye worm) peptidase family M13 containing protein 0.0204 0.1517 0.5956
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0076 0.0376 0.1738
Brugia malayi aspartic protease BmAsp-1, identical 0.0101 0.0599 0.2773
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0319 0.2547 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0139 0.0939 0.0939
Echinococcus granulosus caspase 0.0174 0.1247 0.4896
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0139 0.0939 0.0939
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0014 0.005
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0174 0.1247 0.4896
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Schistosoma mansoni neprilysin-2 (M13 family) 0.0139 0.0939 0.0939
Plasmodium vivax plasmepsin V, putative 0.0101 0.0599 0.2198
Plasmodium falciparum plasmepsin VIII, putative 0.0101 0.0599 0.2198
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0076 0.0376 0.0376
Loa Loa (eye worm) hypothetical protein 0.0101 0.0599 0.2352
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Plasmodium falciparum plasmepsin IX 0.0339 0.2726 1
Onchocerca volvulus 0.0229 0.174 1
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0616 0.2419
Trypanosoma cruzi metacaspase, putative 0.0103 0.0616 0.7185
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0014 0.0054
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0101 0.0599 0.2352
Loa Loa (eye worm) hypothetical protein 0.0137 0.0916 0.3598
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0103 0.0616 0.2419
Leishmania major cathepsin L-like protease 0.013 0.0857 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0067 0.0295 0.0295
Schistosoma mansoni hypothetical protein 0.0072 0.0338 0.0338
Loa Loa (eye worm) hypothetical protein 0.0204 0.1517 0.5956
Leishmania major metacaspase, putative 0.0103 0.0616 0.7185
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0076 0.0376 0.438
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0276 0.2161 0.2161
Leishmania major cathepsin L-like protease 0.013 0.0857 1
Trypanosoma brucei metacaspase MCA2 0.0103 0.0616 0.7139
Plasmodium vivax aspartyl protease, putative 0.0339 0.2726 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0276 0.2161 0.8483
Brugia malayi follicle stimulating hormone receptor 0.0224 0.1694 0.7842
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0616 0.2419
Loa Loa (eye worm) hypothetical protein 0.0204 0.1517 0.5956
Echinococcus multilocularis caspase 0.0174 0.1247 0.4896
Echinococcus granulosus apoptotic protease activating factor 1 0.008 0.041 0.1609
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0076 0.0376 0.1738
Loa Loa (eye worm) hypothetical protein 0.0276 0.2161 0.8483
Leishmania major cathepsin L-like protease 0.013 0.0857 1
Schistosoma mansoni neprilysin 0.0072 0.0338 0.0338
Plasmodium falciparum metacaspase 1 0.0103 0.0616 0.226
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0139 0.0939 0.0939
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.1694 0.6652
Plasmodium vivax aspartyl protease, putative 0.0339 0.2726 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.1517 0.5956
Trypanosoma cruzi cruzipain precursor, putative 0.013 0.0857 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0076 0.0376 0.438
Plasmodium falciparum plasmepsin IV 0.0319 0.2547 0.9344
Loa Loa (eye worm) aspartyl protease 6 0.0101 0.0599 0.2352
Trypanosoma brucei metacaspase 0.0103 0.0616 0.7139
Trypanosoma brucei metacaspase 5, putative 0.0103 0.0616 0.7139
Plasmodium vivax aspartyl proteinase, putative 0.0319 0.2547 0.9344
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0014 0.0054
Plasmodium vivax aspartyl protease, putative 0.0101 0.0599 0.2198
Trypanosoma cruzi metacaspase 5, putative 0.0103 0.0616 0.7185
Plasmodium vivax plasmepsin IV, putative 0.0319 0.2547 0.9344
Plasmodium falciparum plasmepsin X 0.0339 0.2726 1
Schistosoma mansoni caspase-3 (C14 family) 0.0174 0.1247 0.1247
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0076 0.0376 0.1378
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0014 0.016
Toxoplasma gondii aspartyl protease ASP3 0.0339 0.2726 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0076 0.0376 0.1378
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0103 0.0616 0.226
Trypanosoma cruzi metacaspase, putative 0.0103 0.0616 0.7185
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0072 0.0338 0.0338
Loa Loa (eye worm) inositol-1 0.0036 0.0014 0.0054
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0067 0.0295 0.0295
Plasmodium falciparum metacaspase-like protein 0.0103 0.0616 0.226
Schistosoma mansoni endothelin-converting enzyme-related 0.0067 0.0295 0.0295
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0067 0.0295 0.0295
Schistosoma mansoni caspase-7 (C14 family) 0.0183 0.1331 0.1331
Brugia malayi hypothetical protein 0.008 0.041 0.1897
Schistosoma mansoni hypothetical protein 0.008 0.041 0.041
Echinococcus multilocularis caspase 3 0.0071 0.0326 0.1279
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0276 0.2161 1
Plasmodium falciparum plasmepsin II 0.0319 0.2547 0.9344
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0076 0.0376 0.438
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0014 0.0054
Toxoplasma gondii aspartyl protease ASP1 0.0319 0.2547 0.9344
Mycobacterium ulcerans zinc metalloprotease 0.0276 0.2161 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.0857 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.1492 0.5856
Loa Loa (eye worm) hypothetical protein 0.0101 0.0599 0.2352
Trypanosoma cruzi metacaspase, putative 0.0103 0.0616 0.7185
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.0599 0.0599
Plasmodium falciparum plasmepsin VI 0.0319 0.2547 0.9344

Activities

Activity type Activity value Assay description Source Reference
Diet (functional) < 67 % In vivo triglyceride lowering activity dosed at 0.10 % of the diet. ChEMBL. 6604817
Diet (functional) = 85 % In vivo triglyceride lowering activity when dosed at 0.03 % of the diet ChEMBL. 6604817
Diet (functional) = 100 % In vivo sterol lowering activity when dosed as 0.01 % of the diet ChEMBL. 6604817
Diet (functional) = 101 % In vivo sterol lowering activity at dose of 0.10 % of the diet ChEMBL. 6604817
Diet (functional) = 105 % In vivo sterol lowering activity when dosed as 0.03 % of the diet ChEMBL. 6604817
Diet (functional) = 110 % In vivo triglyceride lowering activity when dosed as 0.01 % of the diet ChEMBL. 6604817
Inhibition (binding) < 63 % In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase ChEMBL. 6604817
Inhibition (binding) < 63 % In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase ChEMBL. 6604817

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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