Detailed information for compound 1465466

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.458 | Formula: C21H27N3O2
  • H donors: 3 H acceptors: 2 LogP: 3.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)Nc1ccc2c(c1)cccc2)NC1CC(C)(C)NC(C1)(C)C
  • InChi: 1S/C21H27N3O2/c1-20(2)12-17(13-21(3,4)24-20)23-19(26)18(25)22-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,17,24H,12-13H2,1-4H3,(H,22,25)(H,23,26)
  • InChiKey: JSRGBPTULDLWTC-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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.015 0.015
Schistosoma mansoni BC026374 protein (S09 family) 0.0231 0.1536 0.1407
Onchocerca volvulus 0.0231 0.1536 0.5
Echinococcus granulosus acetylcholinesterase 0.1368 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0 0.5
Onchocerca volvulus 0.0231 0.1536 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Echinococcus granulosus carboxylesterase 5A 0.1368 1 1
Echinococcus multilocularis geminin 0.0167 0.1057 0.092
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0231 0.1536 0.1407
Brugia malayi Carboxylesterase family protein 0.0231 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Echinococcus granulosus BC026374 protein S09 family 0.0231 0.1536 0.1407
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0231 0.1536 0.1407
Onchocerca volvulus 0.0231 0.1536 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1368 1 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Brugia malayi Carboxylesterase family protein 0.1368 1 1
Echinococcus granulosus acetylcholinesterase 0.1368 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0231 0.1536 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0231 0.1536 0.1407
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0231 0.1536 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.1057 0.092
Echinococcus multilocularis acetylcholinesterase 0.1368 1 1
Onchocerca volvulus 0.0231 0.1536 0.5
Schistosoma mansoni acetylcholinesterase 0.0231 0.1536 0.1407
Echinococcus multilocularis neuropeptide s receptor 0.0455 0.3203 0.3099
Echinococcus multilocularis neuroligin 0.0231 0.1536 0.1407
Schistosoma mansoni gliotactin 0.0231 0.1536 0.1407
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0231 0.1536 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Mycobacterium ulcerans carboxylesterase, LipT 0.0231 0.1536 0.5
Brugia malayi Carboxylesterase family protein 0.0231 0.1536 0.1536
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1368 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.1368 1 1
Loa Loa (eye worm) carboxylesterase 0.0231 0.1536 0.1536
Trichomonas vaginalis spcc417.12 protein, putative 0.0231 0.1536 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0231 0.1536 0.1407
Echinococcus granulosus neuropeptide receptor A26 0.0455 0.3203 0.3099
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus granulosus neuroligin 0.0231 0.1536 0.1407
Brugia malayi Carboxylesterase family protein 0.0231 0.1536 0.1536
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Echinococcus granulosus geminin 0.0167 0.1057 0.092
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Echinococcus multilocularis para nitrobenzyl esterase 0.0231 0.1536 0.1407
Loa Loa (eye worm) hypothetical protein 0.0231 0.1536 0.1536
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0 0.5
Brugia malayi hypothetical protein 0.0231 0.1536 0.1536
Loa Loa (eye worm) carboxylesterase 0.1368 1 1
Schistosoma mansoni hypothetical protein 0.0167 0.1057 0.092
Echinococcus granulosus neuropeptide s receptor 0.0455 0.3203 0.3099
Loa Loa (eye worm) hypothetical protein 0.1368 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0231 0.1536 0.1407
Onchocerca volvulus 0.0231 0.1536 0.5
Echinococcus multilocularis acetylcholinesterase 0.1368 1 1
Loa Loa (eye worm) carboxylesterase 0.0231 0.1536 0.1536
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0231 0.1536 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1368 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0231 0.1536 0.1407
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0231 0.1536 0.1407
Echinococcus multilocularis neuropeptide receptor A26 0.0455 0.3203 0.3099
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0231 0.1536 0.1407
Brugia malayi Carboxylesterase family protein 0.0231 0.1536 0.1536

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs ChEMBL. 21169023

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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