Detailed information for compound 978627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.605 | Formula: C29H34N4O3
  • H donors: 0 H acceptors: 3 LogP: 4.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)[C@@H]([C@H]1CC[C@H](O1)C[C@H](n1nnc(c1)C#CCOc1ccccc1)C)C)Cc1ccccc1
  • InChi: 1S/C29H34N4O3/c1-22(33-21-25(30-31-33)13-10-18-35-26-14-8-5-9-15-26)19-27-16-17-28(36-27)23(2)29(34)32(3)20-24-11-6-4-7-12-24/h4-9,11-12,14-15,21-23,27-28H,16-20H2,1-3H3/t22-,23-,27+,28-/m1/s1
  • InChiKey: POCHLSFKFWEKAX-SFUJYVBYSA-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
Echinococcus multilocularis neuroligin 0.0049 0.0335 0.0181
Schistosoma mansoni calcium-activated potassium channel 0.0154 0.1454 0.4772
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0049 0.0335 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0335 0.0655
Onchocerca volvulus 0.0049 0.0335 0.1484
Loa Loa (eye worm) hypothetical protein 0.0288 0.2876 1
Onchocerca volvulus 0.0049 0.0335 0.1484
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Brugia malayi hypothetical protein 0.0049 0.0335 0.1166
Brugia malayi Carboxylesterase family protein 0.0049 0.0335 0.1166
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0072 0.0581 0.0431
Onchocerca volvulus 0.0043 0.0271 0.0946
Echinococcus multilocularis carboxylesterase 5A 0.0288 0.2876 0.2762
Trichomonas vaginalis spcc417.12 protein, putative 0.0049 0.0335 1
Brugia malayi intermediate filament protein 0.0032 0.0157 0.0547
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0271 0.0941
Loa Loa (eye worm) hypothetical protein 0.0077 0.0639 0.2221
Brugia malayi hypothetical protein 0.0145 0.1357 0.4718
Schistosoma mansoni neuroligin 3 (S09 family) 0.0049 0.0335 0.0655
Echinococcus granulosus BC026374 protein S09 family 0.0049 0.0335 0.0655
Plasmodium vivax choline kinase, putative 0.008 0.0664 1
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0157 0.0547
Brugia malayi Carboxylesterase family protein 0.0049 0.0335 0.1166
Schistosoma mansoni acetylcholinesterase 0.0049 0.0335 0.0655
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0581 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0288 0.2876 1
Echinococcus granulosus neuroligin 0.0049 0.0335 0.0655
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0335 0.0655
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0335 0.0655
Echinococcus multilocularis BC026374 protein (S09 family) 0.0049 0.0335 0.0181
Loa Loa (eye worm) hypothetical protein 0.0154 0.1454 0.5057
Echinococcus granulosus carboxylesterase 5A 0.0288 0.2876 1
Onchocerca volvulus 0.0043 0.0271 0.0946
Brugia malayi Choline/ethanolamine kinase family protein 0.008 0.0664 0.2308
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0272 0.2707 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0049 0.0335 0.0655
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0072 0.0581 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.0335 0.0265
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0157 0.0547
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Echinococcus multilocularis para nitrobenzyl esterase 0.0049 0.0335 0.0181
Brugia malayi Carboxylesterase family protein 0.0049 0.0335 0.1166
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.1357 0.4718
Echinococcus multilocularis acetylcholinesterase 0.0288 0.2876 0.2762
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0049 0.0335 0.0655
Brugia malayi beta-lactamase 0.0043 0.0271 0.0941
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Echinococcus multilocularis choline:ethanolamine kinase 0.008 0.0664 0.0515
Loa Loa (eye worm) carboxylesterase 0.0049 0.0335 0.1166
Brugia malayi Carboxylesterase family protein 0.0049 0.0335 0.1166
Loa Loa (eye worm) beta-lactamase 0.0043 0.0271 0.0941
Loa Loa (eye worm) hypothetical protein 0.0031 0.0151 0.0525
Echinococcus granulosus acetylcholinesterase 0.0288 0.2876 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.0581 0.1559
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Brugia malayi beta-lactamase family protein 0.0043 0.0271 0.0941
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0417
Schistosoma mansoni calcium-activated potassium channel 0.0147 0.1375 0.4478
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0581 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0555 0.1928
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0049 0.0335 0.0181
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0157 0.0547
Onchocerca volvulus 0.0049 0.0335 0.1484
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0941
Loa Loa (eye worm) hypothetical protein 0.0032 0.0157 0.0547
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0941
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0581 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0072 0.0581 0.1274
Echinococcus multilocularis small conductance calcium activated potassium 0.0154 0.1454 0.1318
Loa Loa (eye worm) carboxylesterase 0.0288 0.2876 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0941
Echinococcus granulosus acetylcholinesterase 0.0288 0.2876 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0271 0.0115
Onchocerca volvulus 0.0049 0.0335 0.1484
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0941
Brugia malayi Carboxylesterase family protein 0.0288 0.2876 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0271 0.0417
Brugia malayi Carboxylesterase family protein 0.0288 0.2876 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0271 0.5
Onchocerca volvulus 0.0049 0.0335 0.1484
Brugia malayi beta-lactamase family protein 0.0043 0.0271 0.0941
Onchocerca volvulus Huntingtin homolog 0.0145 0.1357 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0271 0.0941
Echinococcus granulosus choline:ethanolamine kinase 0.008 0.0664 0.1863
Mycobacterium leprae Probable lipase LipE 0.0043 0.0271 0.5
Loa Loa (eye worm) carboxylesterase 0.0049 0.0335 0.1166
Loa Loa (eye worm) hypothetical protein 0.0145 0.1357 0.4718
Loa Loa (eye worm) hypothetical protein 0.0288 0.2876 1
Onchocerca volvulus 0.0043 0.0271 0.0946
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0072 0.0581 0.1559
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.0335 0.0265
Echinococcus granulosus para nitrobenzyl esterase 0.0049 0.0335 0.0655
Loa Loa (eye worm) acetylcholinesterase 1 0.0288 0.2876 1
Plasmodium falciparum choline kinase 0.008 0.0664 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0941
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0417
Toxoplasma gondii phosphotransferase enzyme family protein 0.008 0.0664 1
Toxoplasma gondii aldehyde dehydrogenase 0.0072 0.0581 0.7893
Loa Loa (eye worm) choline/ethanolamine kinase 0.008 0.0664 0.2308
Onchocerca volvulus Huntingtin homolog 0.0145 0.1357 1
Schistosoma mansoni hypothetical protein 0.0154 0.1454 0.4772
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.0581 0.1559
Echinococcus multilocularis acetylcholinesterase 0.0288 0.2876 0.2762
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0271 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0049 0.0335 0.208
Schistosoma mansoni gliotactin 0.0049 0.0335 0.0655
Loa Loa (eye worm) hypothetical protein 0.0049 0.0335 0.1166
Mycobacterium tuberculosis Carboxylesterase LipT 0.0049 0.0335 0.0265
Echinococcus granulosus small conductance calcium activated potassium 0.0154 0.1454 0.4772
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0941

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antifungal activity against Cryptococcus neoformans at 1 mM by almar blue dye reduction assay ChEMBL. 18585037
Activity (functional) Antifungal activity against Saccharomyces cerevisiae at 1 mM by almar blue dye reduction assay ChEMBL. 18585037
Activity (functional) Antibacterial activity against Escherichia coli at 1 mM by almar blue dye reduction assay ChEMBL. 18585037
Activity (functional) Antifungal activity against Candida albicans at 1 mM by almar blue dye reduction assay ChEMBL. 18585037

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

No literature references available for this target.

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