Detailed information for compound 1658440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.915 | Formula: C24H21ClN6O3
  • H donors: 2 H acceptors: 3 LogP: 2.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)/C(=N/NC(=O)c1nc2N(c3ccccc3)C(=O)N3C(c2c(=O)[nH]1)CCC3)/C
  • InChi: 1S/C24H21ClN6O3/c1-14(15-9-11-16(25)12-10-15)28-29-23(33)20-26-21-19(22(32)27-20)18-8-5-13-30(18)24(34)31(21)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13H2,1H3,(H,29,33)(H,26,27,32)/b28-14+
  • InChiKey: XPDWCQMOAYLTHH-CCVNUDIWSA-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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0228 1 0.5
Plasmodium falciparum lysophospholipase, putative 0.0228 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0228 1 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0145 0.2795 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0145 0.2795 1
Trichomonas vaginalis conserved hypothetical protein 0.0228 1 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0112 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0228 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0228 1 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0228 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0228 1 0.5
Plasmodium falciparum lysophospholipase, putative 0.0228 1 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0228 1 0.5
Plasmodium falciparum lysophospholipase, putative 0.0228 1 0.5
Brugia malayi amidase 0.0112 0 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0228 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0228 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0228 1 0.5
Schistosoma mansoni amidase 0.0112 0 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0228 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0228 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0 0.5
Plasmodium vivax PST-A protein 0.0228 1 0.5
Leishmania major monoglyceride lipase, putative 0.0228 1 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0228 1 0.5
Mycobacterium ulcerans lysophospholipase 0.0228 1 0.5
Plasmodium falciparum esterase, putative 0.0228 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0228 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 62.12 % Analgesic activity in Swiss albino mouse assessed as inhibition of acetic acid-induced writhing at 0.029 mmol/kg. po dosed 1 hr before acetic acid challenge and measured during 30 mins post acetic acid challenge ChEMBL. 22818041

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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