Detailed information for compound 1791648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.539 | Formula: C21H29N3O2S
  • H donors: 2 H acceptors: 1 LogP: 4.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC1CCCCC1)NCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
  • InChi: 1S/C21H29N3O2S/c1-21(2,3)26-20(25)24-14-15(17-11-7-8-12-18(17)24)13-22-19(27)23-16-9-5-4-6-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3,(H2,22,23,27)
  • InChiKey: KYWKPOZJJLQZCW-UHFFFAOYSA-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
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0184 0.6354 0.9783
Trichomonas vaginalis esterase, putative 0.0042 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0187 0.6495 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0187 0.6495 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.2931 0.4514
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0187 0.6495 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.008 0.1707 0.2629
Loa Loa (eye worm) hypothetical protein 0.0187 0.6495 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0184 0.6354 0.9783
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0187 0.6495 1
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0184 0.6354 0.9783
Brugia malayi beta-lactamase family protein 0.0042 0 0.5
Giardia lamblia Hypothetical protein 0.011 0.3072 0.5
Brugia malayi beta-lactamase 0.0042 0 0.5
Toxoplasma gondii ABC1 family protein 0.0042 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0187 0.6495 1
Giardia lamblia Hypothetical protein 0.011 0.3072 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Mycobacterium ulcerans hypothetical protein 0.011 0.3072 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0187 0.6495 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.6354 0.9783
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.008 0.1707 0.2629
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0184 0.6354 0.9783
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.008 0.1707 0.2629
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.008 0.1707 0.2629
Onchocerca volvulus 0.0187 0.6495 1
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.011 0.3072 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0187 0.6495 1
Mycobacterium leprae Probable lipase LipE 0.0042 0 0.5
Brugia malayi beta-lactamase family protein 0.0042 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.011 0.3072 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 umol/L Antiproliferative activity against human CCRF-CEM cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 24012378
IC50 (functional) = 33.5 umol/L Antiproliferative activity against human A549 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 24012378

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24012378

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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