Detailed information for compound 436821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.098 | Formula: C29H38ClN5O
  • H donors: 2 H acceptors: 2 LogP: 4.93 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCCCN1CCN(CC1)CCCNc1ccnc2c1ccc(c2)Cl)CCCc1ccccc1
  • InChi: 1S/C29H38ClN5O/c30-25-11-12-26-27(13-16-32-28(26)23-25)31-14-5-17-34-19-21-35(22-20-34)18-6-15-33-29(36)10-4-9-24-7-2-1-3-8-24/h1-3,7-8,11-13,16,23H,4-6,9-10,14-15,17-22H2,(H,31,32)(H,33,36)
  • InChiKey: RRNQHEIQPBLOQF-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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00949683 0.5 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.00949683 0.5 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.00949683 0.5 0.5
Plasmodium falciparum esterase, putative 0.00949683 0.5 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.00949683 0.5 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.00949683 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00949683 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.00949683 0.5 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.00949683 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00949683 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.00949683 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00949683 0.5 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.00949683 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.00949683 0.5 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.00949683 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.00949683 0.5 0.5
Leishmania major monoglyceride lipase, putative 0.00949683 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00949683 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00949683 0.5 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.00949683 0.5 0.5
Plasmodium vivax PST-A protein 0.00949683 0.5 0.5
Mycobacterium ulcerans lysophospholipase 0.00949683 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00949683 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.017 uM Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum NF54 in red blood cells by [3H]hypoxanthine incorporation assay ChEMBL. 17280835
IC50 (functional) = 0.017 uM Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum NF54 in red blood cells by [3H]hypoxanthine incorporation assay ChEMBL. 17280835
IC50 (functional) = 0.061 uM Antiparasitic activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in red blood cells by [3H]hypoxanthine incorporation assay ChEMBL. 17280835
IC50 (functional) = 0.061 uM Antiparasitic activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in red blood cells by [3H]hypoxanthine incorporation assay ChEMBL. 17280835
IC50 (ADMET) = 11 uM Cytotoxicity against L6 cells ChEMBL. 17280835
Ratio IC50 (functional) = 0.28 Ratio of IC50 for Plasmodium falciparum NF54 to IC50 for Plasmodium falciparum K1 ChEMBL. 17280835
Ratio IC50 (functional) = 0.28 Ratio of IC50 for Plasmodium falciparum NF54 to IC50 for Plasmodium falciparum K1 ChEMBL. 17280835

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17280835

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

1 literature reference was collected for this gene.

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