Detailed information for compound 923418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.406 | Formula: C22H19N3
  • H donors: 0 H acceptors: 0 LogP: 3.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)c1ccc(cc1)Cn1c2ccccc2n2c1=NCC2
  • InChi: 1S/C22H19N3/c1-2-6-18(7-3-1)19-12-10-17(11-13-19)16-25-21-9-5-4-8-20(21)24-15-14-23-22(24)25/h1-13H,14-16H2
  • InChiKey: JFXPIWRQXOVBRJ-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
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0179388 0.138327 0.138327
Echinococcus multilocularis dihydrofolate reductase 0.0332261 0.400572 0.332381
Schistosoma mansoni P2X receptor subunit 0.0224734 0.216115 0.216115
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0179388 0.138327 0.0403035
Schistosoma mansoni sodium-bile acid cotransporter related 0.0158293 0.102141 0.102141
Echinococcus multilocularis p2X purinoceptor 4 0.0681692 1 1
Schistosoma mansoni P2X receptor subunit 0.0681692 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0332261 0.400572 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0127041 0.0485295 0.5
Onchocerca volvulus 0.0158293 0.102141 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0681692 1 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0179388 0.138327 0.121257
Schistosoma mansoni dihydrofolate reductase 0.0332261 0.400572 0.400572
Echinococcus multilocularis p2X purinoceptor 4 0.0681692 1 1
Schistosoma mansoni P2X receptor subunit 0.0224734 0.216115 0.216115
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0332261 0.400572 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0681692 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0127041 0.0485295 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0332261 0.400572 0.5
Echinococcus granulosus dihydrofolate reductase 0.0332261 0.400572 0.332381
Loa Loa (eye worm) dihydrofolate reductase 0.0332261 0.400572 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0127041 0.0485295 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0127041 0.0485295 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0681692 1 1
Schistosoma mansoni P2X receptor subunit 0.0681692 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0681692 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0127041 0.0485295 0.5
Echinococcus granulosus leukotriene A 4 hydrolase 0.0179388 0.138327 0.0403035
Brugia malayi Dihydrofolate reductase 0.0332261 0.400572 1
Brugia malayi dihydrofolate reductase family protein 0.0332261 0.400572 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0127041 0.0485295 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0332261 0.400572 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 39.7 uM Cytotoxicity against human THP1 cells infected with intracellular amastigote stage of Leishmania donovani MHOM/ET/67/HU3 ChEMBL. 25036797
EC50 (functional) = 2.1 uM Antitrypanosomal activity against intracellular Trypanosoma cruzi infected in human U2OS cells after 48 hrs by confocal microscopy ChEMBL. 25036797
EC50 (functional) = 5.29 uM Antileishmanial activity against intracellular amastigote stage of Leishmania donovani MHOM/ET/67/HU3 infected in human THP1 cells after 3 days by confocal microscopy ChEMBL. 25036797

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 25036797
Trypanosoma cruzi ChEMBL23 25036797

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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