Detailed information for compound 1037485

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 626.615 | Formula: C31H56Cl4N4
  • H donors: 4 H acceptors: 0 LogP: 8.98 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccc(cc1)CNCCCNCCCCCCCNCCCNCc1ccc(cc1)CC.Cl.Cl.Cl.Cl
  • InChi: 1S/C31H52N4.4ClH/c1-3-28-12-16-30(17-13-28)26-34-24-10-22-32-20-8-6-5-7-9-21-33-23-11-25-35-27-31-18-14-29(4-2)15-19-31;;;;/h12-19,32-35H,3-11,20-27H2,1-2H3;4*1H
  • InChiKey: VKBHVUFWABVKLN-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
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0306834 0.578511 0.154142
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0306834 0.578511 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.039291 1 1
Trypanosoma brucei GMP reductase 0.039291 1 1
Trypanosoma cruzi GMP reductase 0.039291 1 1
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0306834 0.578511 0.154142
Mycobacterium tuberculosis Possible transmembrane phospholipid biosynthesis bifunctional enzyme PlsC: putative L-3-phosphoserine phosphatase (O-phosphoseri 0.0291148 0.501703 0.460693
Trypanosoma cruzi GMP reductase 0.039291 1 1
Leishmania major guanosine monophosphate reductase 0.039291 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0373142 0.903202 0.903202
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.039291 1 1
Toxoplasma gondii IMP dehydrogenas 0.039291 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.039291 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.039291 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.039291 1 1
Treponema pallidum lysophosphatidic acid acyltransferase 0.0306834 0.578511 0.5
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0306834 0.578511 0.154142
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.039291 1 1
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0306834 0.578511 0.578511
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.039291 1 1
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0306834 0.578511 0.154142
Loa Loa (eye worm) acyltransferase 0.0306834 0.578511 0.154142
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0373142 0.903202 1
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0306834 0.578511 0.154142
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.039291 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.020422 0.076042 0.076042
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0373142 0.903202 1
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0306834 0.578511 0.543823
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0306834 0.578511 0.578511
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.039291 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.039291 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.039291 1 1
Loa Loa (eye worm) hypothetical protein 0.0306834 0.578511 0.154142
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0306834 0.578511 0.154142
Loa Loa (eye worm) IMP dehydrogenase 1 0.039291 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.039291 1 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0306834 0.578511 0.154142
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0306834 0.578511 0.578511
Loa Loa (eye worm) hypothetical protein 0.0306834 0.578511 0.154142
Leishmania major inosine-5-monophosphate dehydrogenase 0.039291 1 1

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 30 mg kg-1 In vivo antimalarial activity against Plasmodium berghei in mice expressed as highest dose tested. ChEMBL. 1995879
IC50 (functional) = 1.8 uM In vitro antimalarial activity against Plasmodium falciparum. ChEMBL. 1995879

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 1995879

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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