Detailed information for compound 147456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.648 | Formula: C15H14Cl3N3O4
  • H donors: 3 H acceptors: 4 LogP: 2.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1C(NC(=O)NC(=O)C(Cl)(Cl)Cl)c2cc(ccc2OC1(C)C)C#N
  • InChi: 1S/C15H14Cl3N3O4/c1-14(2)11(22)10(20-13(24)21-12(23)15(16,17)18)8-5-7(6-19)3-4-9(8)25-14/h3-5,10-11,22H,1-2H3,(H2,20,21,23,24)/t10?,11-/m0/s1
  • InChiKey: OKZVFSUCSOMLGS-DTIOYNMSSA-N  


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) hypothetical protein 0.0147 0.0371 0.037
Echinococcus multilocularis zinc finger protein 0.0019 0.0009 0.0008
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0037 0.0036
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.0087 0.0086
Brugia malayi MH2 domain containing protein 0.0016 0.0001 0.0001
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0017 0.0016
Schistosoma mansoni thyroid hormone receptor 0.0131 0.0327 0.0326
Brugia malayi Bromodomain containing protein 0.0072 0.0161 0.0161
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0147 0.0371 0.037
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0137 0.0136
Echinococcus multilocularis protein dispatched 1 0.1461 0.4091 0.409
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0137 0.0137
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0045 0.0084 0.0083
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0024 0.5
Brugia malayi MH1 domain containing protein 0.0016 0.0001 0.0001
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3548 1 1
Brugia malayi MH1 domain containing protein 0.0016 0.0001 0.0001
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0024 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.1461 0.4091 0.409
Loa Loa (eye worm) latrophilin receptor protein 2 0.0046 0.0087 0.0086
Brugia malayi PHD-finger family protein 0.0024 0.0024 0.0024
Echinococcus multilocularis thyroid hormone receptor alpha 0.0131 0.0327 0.0326
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.0625 0.0624
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0017 0.0016
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0002 0.0001
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0016 0.0002 0.0001
Echinococcus granulosus histone lysine methyltransferase setb 0.0045 0.0084 0.0083
Schistosoma mansoni bromodomain containing protein 0.0061 0.0129 0.0128
Echinococcus granulosus zinc finger protein 0.0019 0.0009 0.0008
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0137 0.0136
Brugia malayi Smad1 0.0016 0.0001 0.0001
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.0625 0.0624
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0012 0.0011
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3548 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0054 0.0053
Brugia malayi Latrophilin receptor protein 2 0.0046 0.0087 0.0087
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0137 0.0136
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0119 0.0118
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0119 0.0118
Echinococcus granulosus tumor protein p63 0.0326 0.088 0.0879
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.03 0.0299
Plasmodium vivax SET domain protein, putative 0.0029 0.0037 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0034 0.0033
Loa Loa (eye worm) hypothetical protein 0.0041 0.0072 0.0071
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0091 0.009
Schistosoma mansoni hypothetical protein 0.0122 0.03 0.0299
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.0087 0.0086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0045 0.0084 0.0083
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.0087 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0037 0.0036
Loa Loa (eye worm) hypothetical protein 0.0039 0.0067 0.0066
Brugia malayi Pre-SET motif family protein 0.0201 0.0525 0.0525
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3548 1 1
Schistosoma mansoni hypothetical protein 0.01 0.024 0.0239
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1664 0.4668 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0004 0.0003
Brugia malayi CHE-14 protein 0.1461 0.4091 0.4091
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1664 0.4668 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0017 0.0016
Schistosoma mansoni thyroid hormone receptor 0.0131 0.0327 0.0326
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0002 0.0001
Loa Loa (eye worm) hypothetical protein 0.0045 0.0084 0.0083
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1461 0.4091 0.409
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3548 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3548 1 1
Schistosoma mansoni hypothetical protein 0.0046 0.0087 0.0086
Schistosoma mansoni hypothetical protein 0.0046 0.0087 0.0086
Onchocerca volvulus 0.0048 0.0091 0.0947
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0137 0.0136
Brugia malayi Pre-SET motif family protein 0.0029 0.0037 0.0037
Schistosoma mansoni hypothetical protein 0.0046 0.0087 0.0086
Loa Loa (eye worm) hypothetical protein 0.0024 0.0024 0.0023
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0137 0.0136
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0147 0.0371 0.0371
Schistosoma mansoni patched 1 0.1461 0.4091 0.409
Echinococcus granulosus GPCR family 2 0.0046 0.0087 0.0086
Echinococcus multilocularis protein patched 0.1461 0.4091 0.409
Schistosoma mansoni hypothetical protein 0.002 0.0012 0.0011
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.03 0.0299
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.0525 0.0524
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1664 0.4668 0.5
Loa Loa (eye worm) hypothetical protein 0.3548 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0147 0.0371 0.0371
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1461 0.4091 0.409
Brugia malayi MH2 domain containing protein 0.0016 0.0001 0.0001
Brugia malayi MH2 domain containing protein 0.0236 0.0625 0.0625
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.024 0.024
Echinococcus granulosus methyl CpG binding domain protein 2 0.0016 0.0002 0.0001
Schistosoma mansoni hypothetical protein 0.0046 0.0087 0.0086
Echinococcus granulosus tar DNA binding protein 0.0064 0.0137 0.0136
Loa Loa (eye worm) hypothetical protein 0.0046 0.0087 0.0086
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0137 0.0136
Loa Loa (eye worm) RNA binding protein 0.0064 0.0137 0.0136
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0037 0.0036
Echinococcus multilocularis Niemann Pick C1 protein 0.1461 0.4091 0.409
Loa Loa (eye worm) hypothetical protein 0.0048 0.0091 0.009
Schistosoma mansoni zinc finger protein 0.0019 0.0009 0.0008
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0054 0.0053
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.01 0.024 0.0239
Onchocerca volvulus 0.0229 0.0603 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.0087 0.0086
Loa Loa (eye worm) hypothetical protein 0.0037 0.006 0.0059
Loa Loa (eye worm) hypothetical protein 0.1461 0.4091 0.409
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1664 0.4668 1
Echinococcus multilocularis tumor protein p63 0.0326 0.088 0.0879
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3548 1 1
Echinococcus multilocularis GPCR, family 2 0.0046 0.0087 0.0086
Brugia malayi hypothetical protein 0.0024 0.0024 0.0024
Echinococcus granulosus Niemann Pick C1 protein 0.1461 0.4091 0.409
Trichomonas vaginalis conserved hypothetical protein 0.1461 0.4091 0.858
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0137 0.0136
Echinococcus granulosus Protein patched homolog 1 0.1461 0.4091 0.409
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0137 0.0136
Brugia malayi RNA binding protein 0.0064 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0068 0.0149 0.0148
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0045 0.0084 0.0083
Brugia malayi Bromodomain containing protein 0.0037 0.006 0.006
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3548 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.0087 0.0086
Brugia malayi TAR-binding protein 0.0064 0.0137 0.0137
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3548 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.1461 0.4091 0.409

Activities

Activity type Activity value Assay description Source Reference
Decrease in blood pressure (functional) = 13 % Systolic blood pressure was measured at intervals from 1 to 6 h in groups of six rats after oral administration of a dose of 1 mg/kg ChEMBL. 2391705
Decrease in blood pressure (functional) = 28 % Systolic blood pressure was measured at intervals from 1 to 6 h in groups of six rats after oral administration of a dose of 10 mg/kg ChEMBL. 2391705

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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