Detailed information for compound 1790893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.354 | Formula: C23H23Cl2N3O
  • H donors: 2 H acceptors: 1 LogP: 5.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCc1cn(c2c1cc(Cl)cc2)C)NCCCc1c[nH]c2c1cc(Cl)cc2
  • InChi: 1S/C23H23Cl2N3O/c1-28-14-16(20-12-18(25)6-8-22(20)28)4-9-23(29)26-10-2-3-15-13-27-21-7-5-17(24)11-19(15)21/h5-8,11-14,27H,2-4,9-10H2,1H3,(H,26,29)
  • InChiKey: KUCGHXAATHVXMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 0.3524 0.9819 0.9706
Loa Loa (eye worm) hypothetical protein 0.3585 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3585 1 1
Trichomonas vaginalis set domain proteins, putative 0.027 0.0098 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3524 0.9819 0.9706
Onchocerca volvulus 0.3585 1 1
Giardia lamblia Hypothetical protein 0.2116 0.5612 0.5
Schistosoma mansoni 6-phosphofructokinase 0.3585 1 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2116 0.5612 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3585 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3524 0.9819 0.9706
Giardia lamblia Hypothetical protein 0.2116 0.5612 0.5
Mycobacterium ulcerans hypothetical protein 0.2116 0.5612 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2116 0.5612 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3585 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3524 0.9819 0.9706
Loa Loa (eye worm) hypothetical protein 0.2055 0.5431 0.5431
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3585 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3585 1 1
Brugia malayi Pre-SET motif family protein 0.0237 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3524 0.9819 0.9819

Activities

Activity type Activity value Assay description Source Reference
GI (functional) < 90 % Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as growth inhibition at 1 to 100 ug/mL after 7 days by resazurin reduction test ChEMBL. No reference
IZ (functional) = 16 mm Antifungal activity against Candida albicans assessed as growth inhibition at 6.25 to 25 ug/ml after 3 to 4 days by agar well diffusion method ChEMBL. No reference
IZ (functional) = 16 mm Antibacterial activity against Escherichia coli ATCC 24922 assessed as growth inhibition at 1.56 to 25 ug/ml after 3 to 4 days by agar well diffusion method ChEMBL. No reference
MIC (functional) = 2.5 ug ml-1 Antitubercular activity against multidrug-resistant Mycobacterium tuberculosis assessed as growth inhibition at 0.3125 to 5 ug/mL after 7 days by resazurin reduction test ChEMBL. No reference
MIC (functional) = 2.5 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as growth inhibition at 0.3125 to 5 ug/mL after 7 days by resazurin reduction test ChEMBL. No reference
MIC (functional) = 6.25 ug ml-1 Antifungal activity against Candida albicans assessed as growth inhibition after 3 to 4 days by serial plate dilution method ChEMBL. No reference
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 24922 assessed as growth inhibition after 16 to 18 hr by serial plate dilution method ChEMBL. No reference
MIC (functional) = 10 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as growth inhibition at 1 to 100 ug/mL after 7 days by resazurin reduction test ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.