Detailed information for compound 1726283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.599 | Formula: C30H30N6O
  • H donors: 1 H acceptors: 4 LogP: 4.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C1CCN(CC1)C(=O)c1cccc(c1C)c1nc2c([nH]1)cnc(c2)N1CCCC1
  • InChi: 1S/C30H30N6O/c1-20-24(29-33-26-17-28(32-19-27(26)34-29)35-13-2-3-14-35)5-4-6-25(20)30(37)36-15-11-23(12-16-36)22-9-7-21(18-31)8-10-22/h4-10,17,19,23H,2-3,11-16H2,1H3,(H,33,34)
  • InChiKey: WTAKMNNJNRIVIG-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0105 0.1219 0.5
Onchocerca volvulus 0.0105 0.1219 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Echinococcus granulosus carboxylesterase 5A 0.0623 0.7714 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0105 0.1219 0.5
Loa Loa (eye worm) carboxylesterase 0.0623 0.7714 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0623 0.7714 1
Echinococcus granulosus para nitrobenzyl esterase 0.0105 0.1219 0.158
Echinococcus multilocularis para nitrobenzyl esterase 0.0105 0.1219 0.1219
Echinococcus granulosus BC026374 protein S09 family 0.0105 0.1219 0.158
Schistosoma mansoni hypothetical protein 0.0168 0.201 0.2605
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1386 0.1797
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Loa Loa (eye worm) hypothetical protein 0.0623 0.7714 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 0.1219 0.158
Brugia malayi Carboxylesterase family protein 0.0105 0.1219 0.158
Onchocerca volvulus 0.0105 0.1219 0.5
Brugia malayi Carboxylesterase family protein 0.0623 0.7714 1
Onchocerca volvulus 0.0105 0.1219 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0105 0.1219 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Echinococcus multilocularis BC026374 protein (S09 family) 0.0105 0.1219 0.1219
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 0.1219 0.158
Echinococcus granulosus acetylcholinesterase 0.0623 0.7714 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0105 0.1219 0.158
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0105 0.1219 0.5
Brugia malayi Carboxylesterase family protein 0.0623 0.7714 1
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1386 0.1797
Echinococcus multilocularis acetylcholinesterase 0.0623 0.7714 0.7714
Loa Loa (eye worm) acetylcholinesterase 1 0.0623 0.7714 1
Echinococcus multilocularis neuroligin 0.0105 0.1219 0.1219
Echinococcus multilocularis carboxylesterase 5A 0.0623 0.7714 0.7714
Loa Loa (eye worm) carboxylesterase 0.0105 0.1219 0.158
Onchocerca volvulus 0.0105 0.1219 0.5
Brugia malayi Carboxylesterase family protein 0.0105 0.1219 0.158
Mycobacterium tuberculosis Carboxylesterase LipT 0.0105 0.1219 0.5
Brugia malayi Carboxylesterase family protein 0.0105 0.1219 0.158
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 0.1219 0.158
Schistosoma mansoni neuroligin 3 (S09 family) 0.0105 0.1219 0.158
Loa Loa (eye worm) hypothetical protein 0.0623 0.7714 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0105 0.1219 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.201 0.2605
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0105 0.1219 0.1219
Brugia malayi hypothetical protein 0.0105 0.1219 0.158
Schistosoma mansoni acetylcholinesterase 0.0105 0.1219 0.158
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Brugia malayi MH2 domain containing protein 0.0119 0.1386 0.1797
Echinococcus granulosus geminin 0.0168 0.201 0.2605
Brugia malayi Carboxylesterase family protein 0.0105 0.1219 0.158
Loa Loa (eye worm) carboxylesterase 0.0105 0.1219 0.158
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0105 0.1219 0.158
Echinococcus multilocularis acetylcholinesterase 0.0623 0.7714 0.7714
Loa Loa (eye worm) hypothetical protein 0.0105 0.1219 0.158
Echinococcus multilocularis geminin 0.0168 0.201 0.201
Echinococcus granulosus neuroligin 0.0105 0.1219 0.158
Echinococcus granulosus acetylcholinesterase 0.0623 0.7714 1
Onchocerca volvulus 0.0105 0.1219 0.5
Schistosoma mansoni gliotactin 0.0105 0.1219 0.158

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 1.9 uM Cytotoxicity against human HuH7 cells after 72 hrs by celltiter glo assay ChEMBL. 24900571
IC50 (binding) > 50 uM Inhibition of rat FASN assessed as release of co-enzyme A ChEMBL. 24900571
IC50 (binding) > 50 uM Inhibition of human FASN assessed as release of co-enzyme A ChEMBL. 24900571

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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