Detailed information for compound 1437835

Basic information

Technical information
  • TDR Targets ID: 1437835
  • Name: T5560637
  • MW: 468.976 | Formula: C25H29ClN4O3
  • H donors: 1 H acceptors: 2 LogP: 3.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(N1CCOCC1)CNC(=O)c1c(C)nn(c1Cl)Cc1ccccc1
  • InChi: 1S/C25H29ClN4O3/c1-18-23(24(26)30(28-18)17-19-6-4-3-5-7-19)25(31)27-16-22(29-12-14-33-15-13-29)20-8-10-21(32-2)11-9-20/h3-11,22H,12-17H2,1-2H3,(H,27,31)
  • InChiKey: ILRGSNSXPKWXFL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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
Echinococcus granulosus zinc finger protein 0.3967 0.9133 0.9057
Leishmania major glycerol uptake protein, putative 0.0374 0.0808 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0374 0.0808 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0374 0.0808 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0374 0.0808 1
Onchocerca volvulus 0.0374 0.0808 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0374 0.0808 1
Leishmania major hypothetical protein, conserved 0.0374 0.0808 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0374 0.0808 1
Entamoeba histolytica vacuolar protein sorting 26 0.0374 0.0808 0.5
Entamoeba histolytica hypothetical protein 0.0374 0.0808 0.5
Trypanosoma cruzi GUP1, putative 0.0374 0.0808 1
Leishmania major glycerol uptake protein, putative 0.0374 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0374 0.0808 0.0808
Brugia malayi Hhat protein 0.0374 0.0808 0.0808
Trichomonas vaginalis conserved hypothetical protein 0.0374 0.0808 0.5
Loa Loa (eye worm) hypothetical protein 0.0374 0.0808 0.0808
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0374 0.0808 1
Trypanosoma brucei glycerol uptake protein, putative 0.0374 0.0808 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0374 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0374 0.0808 0.0808
Brugia malayi MBOAT family protein 0.0374 0.0808 0.0808
Brugia malayi diacylglycerol acyltransferase 0.0374 0.0808 0.0808
Brugia malayi MBOAT family protein 0.0374 0.0808 0.0808
Trichomonas vaginalis conserved hypothetical protein 0.0374 0.0808 0.5
Loa Loa (eye worm) hhat protein 0.0374 0.0808 0.0808
Toxoplasma gondii hypothetical protein 0.0374 0.0808 1
Trichomonas vaginalis porcupine, putative 0.0374 0.0808 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0374 0.0808 0.0808
Leishmania major glycerol uptake protein, putative 0.0374 0.0808 1
Loa Loa (eye worm) hhat protein 0.0374 0.0808 0.0808
Trypanosoma brucei glycerol uptake protein, putative 0.0374 0.0808 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0374 0.0808 1
Leishmania major glycerol uptake protein, putative 0.0374 0.0808 1
Entamoeba histolytica hypothetical protein, conserved 0.0374 0.0808 0.5
Brugia malayi MBOAT family protein 0.0374 0.0808 0.0808
Treponema pallidum alginate O-acetylation protein (algI) 0.0374 0.0808 0.5
Echinococcus multilocularis zinc finger protein 0.3967 0.9133 0.9057
Schistosoma mansoni zinc finger protein 0.4341 1 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0374 0.0808 0.5
Loa Loa (eye worm) MBOAT family protein 0.4341 1 1
Loa Loa (eye worm) MBOAT family protein 0.0374 0.0808 0.0808
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.221 0.1525
Loa Loa (eye worm) hypothetical protein 0.0374 0.0808 0.0808
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.4341 1 1
Trypanosoma cruzi GUP1, putative 0.0374 0.0808 1
Trichomonas vaginalis conserved hypothetical protein 0.0374 0.0808 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.4341 1 1
Leishmania major glycerol uptake protein, putative 0.0374 0.0808 1
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0374 0.0808 0.0808
Loa Loa (eye worm) MBOAT family protein 0.0374 0.0808 0.0808
Brugia malayi MBOAT family protein 0.0374 0.0808 0.0808
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0374 0.0808 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0374 0.0808 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.99 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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