Detailed information for compound 332800

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.815 | Formula: C18H26ClN3O7P2----
  • H donors: 1 H acceptors: 7 LogP: -1.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
  • InChi: 1S/C18H26ClN3.H4O7P2/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-8(2,3)7-9(4,5)6/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3)(H2,4,5,6)/p-4
  • InChiKey: HGPIJVNMHYWREY-UHFFFAOYSA-J  


Substructure search Similarity search

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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.0206 0.2924
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0027 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0342 0.0691 1
Echinococcus multilocularis microtubule associated protein 2 0.0739 0.1509 1
Echinococcus granulosus microtubule associated protein 2 0.0739 0.1509 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0055 0.0357
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0027 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0342 0.0691 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0027 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1308 0.2682 1
Echinococcus multilocularis 0.0342 0.0691 0.4574
Plasmodium falciparum protoporphyrinogen oxidase 0.0342 0.0691 0.25
Mycobacterium ulcerans oxidoreductase 0.0342 0.0691 0.0666
Echinococcus granulosus lysine specific histone demethylase 1A 0.0342 0.0691 0.4574
Echinococcus granulosus cpg binding protein 0.0032 0.0053 0.034
Entamoeba histolytica fatty acid elongase, putative 0.017 0.0336 1
Schistosoma mansoni ap endonuclease 0.002 0.0027 0.0171
Brugia malayi hypothetical protein 0.0342 0.0691 1
Schistosoma mansoni hypothetical protein 0.0034 0.0055 0.0357
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.4857 1 1
Echinococcus granulosus GPCR family 2 0.0034 0.0055 0.0357
Loa Loa (eye worm) hypothetical protein 0.0034 0.0055 0.073
Loa Loa (eye worm) hypothetical protein 0.0342 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.0691 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0342 0.0691 0.25
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.0206 0.2926
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0342 0.0691 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0342 0.0691 0.0716
Brugia malayi amine oxidase, flavin-containing family protein 0.0342 0.0691 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1308 0.2682 0.2662
Echinococcus multilocularis GPCR, family 2 0.0034 0.0055 0.0357
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0342 0.0691 0.4574
Echinococcus granulosus dnaJ subfamily B 0.0438 0.0888 0.5885
Loa Loa (eye worm) hypothetical protein 0.0342 0.0691 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0027 0.0319
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.0206 0.2926
Trypanosoma cruzi UDP-galactopyranose mutase 0.0342 0.0691 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0342 0.0691 0.0716
Schistosoma mansoni hypothetical protein 0.0034 0.0055 0.0357
Echinococcus multilocularis cpg binding protein 0.0032 0.0053 0.034
Schistosoma mansoni cpg binding protein 0.0032 0.0053 0.034
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0344 0.0695 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0027 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0342 0.0691 0.0666
Schistosoma mansoni ap endonuclease 0.002 0.0027 0.0171
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0342 0.0691 0.4574
Toxoplasma gondii histone lysine-specific demethylase 0.0342 0.0691 0.9942
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0027 0.0323
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0027 0.0171
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0055 0.0733
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.4515 0.9295 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.012 0.0788
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0055 0.0733
Schistosoma mansoni cpg binding protein 0.0031 0.0049 0.0316
Entamoeba histolytica fatty acid elongase, putative 0.017 0.0336 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0027 0.0171
Schistosoma mansoni hypothetical protein 0.0034 0.0055 0.0357
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0055 0.073
Plasmodium vivax hypothetical protein, conserved 0.0342 0.0691 0.25
Schistosoma mansoni amine oxidase 0.0342 0.0691 0.4574
Loa Loa (eye worm) hypothetical protein 0.0107 0.0206 0.2924
Loa Loa (eye worm) hypothetical protein 0.0342 0.0691 1
Entamoeba histolytica fatty acid elongase, putative 0.017 0.0336 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0342 0.0691 0.4574
Onchocerca volvulus 0.0342 0.0691 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0005 0.0026
Loa Loa (eye worm) hypothetical protein 0.0073 0.0136 0.1908
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0106 0.1177
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0342 0.0691 0.25
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0049 0.0638
Echinococcus multilocularis dnaJ subfamily B 0.0438 0.0888 0.5885
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1308 0.2682 1
Schistosoma mansoni hypothetical protein 0.0073 0.0136 0.0894
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1308 0.2682 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0342 0.0691 0.4574
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1308 0.2682 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0055 0.0357
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0342 0.0691 0.25
Brugia malayi SWIRM domain containing protein 0.0342 0.0691 1
Plasmodium vivax hypothetical protein, conserved 0.0342 0.0691 0.25
Leishmania major UDP-galactopyranose mutase 0.0342 0.0691 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0136 0.1911
Schistosoma mansoni hypothetical protein 0.0034 0.0055 0.0357
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0342 0.0691 0.25
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0005 0.0026
Schistosoma mansoni amine oxidase 0.0342 0.0691 0.4574
Loa Loa (eye worm) hypothetical protein 0.0342 0.0691 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1308 0.2682 0.2662
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1308 0.2682 0.2662
Schistosoma mansoni hypothetical protein 0.0438 0.0888 0.5885
Entamoeba histolytica fatty acid elongase, putative 0.017 0.0336 1
Mycobacterium ulcerans monoamine oxidase 0.0342 0.0691 0.0666
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1308 0.2682 0.2864
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0055 0.0357
Schistosoma mansoni cpg binding protein 0.0032 0.0053 0.034
Brugia malayi CXXC zinc finger family protein 0.0031 0.0049 0.0642
Schistosoma mansoni microtubule-associated protein tau 0.0739 0.1509 1
Entamoeba histolytica fatty acid elongase, putative 0.017 0.0336 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0055 0.0357
Mycobacterium ulcerans dehydrogenase 0.0342 0.0691 0.0666
Echinococcus granulosus lysine specific histone demethylase 1A 0.0342 0.0691 0.4574

Activities

Activity type Activity value Assay description Source Reference
BHIA50 (functional) = 1.44 Compound was tested for antiplasmodial activity by 50% inhibition of Beta-hematin formation ChEMBL. 15801861
IC50 (functional) = 13.36 Normalized IC50 value is obtained by multiplying antiplasmodial IC50 value with IC50 value of compound accumulated in the vacuole ChEMBL. 15801861
IC50 (functional) NT 0 uM Cytotoxicity of the compound against MAC15A mouse adenocarcinomas of the colon cells ChEMBL. 15801861
IC50 (functional) = 0.18 uM In vitro antiplasmodial concentration against Plasmodium falciparum (multidrug-resistant strain K1) ChEMBL. 15801861
IC50 (functional) = 0.246 uM In vitro antiplasmodial activity of the compound against Plasmodium falciparum ChEMBL. 15801861
Mean survival time (functional) g 0 day Mean survival time taken as number of days before illness due to Plasmodium berghei when mice treated with 10 mg/kg dose for 4 days; g=mice survived the test ChEMBL. 15801861
Mean survival time (functional) = 8.56 day Mean survival time taken as number of days before illness due to Plasmodium berghei in untreated mice ChEMBL. 15801861
Parasitemia (functional) = 0 % In vivo antimalarial activity of compound against Plasmodium berghei in mice at dose of 10 mg/kg treated for 4 days ChEMBL. 15801861
pKa (functional) = 8.55 Activity of the compound is determined by accumulation into the acidic parasitic food vacuole given as pKa value ChEMBL. 15801861
Ratio (functional) = 74.2 Ratio of cytotoxic to that of antiplasmodial activity of the compound was determined ChEMBL. 15801861
Suppression of parasitemia (functional) = 100 % In vivo antimalarial activity of compound against Plasmodium berghei was determined as supression of parasitemia in mice at 10 mg/kg treated for 4 days ChEMBL. 15801861
Vascular accumulation ratio (functional) = 5896 Vascular accumulation ratio is calculated by accumulation of compound into acidic parasitic food vacuole (pH=5.5) ChEMBL. 15801861

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

1 literature reference was collected for this gene.

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