Detailed information for compound 287341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.778 | Formula: C16H17ClN3O2-
  • H donors: 0 H acceptors: 3 LogP: 2.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc2c1C(=O)N(C2=O)CCCCn1cncc1.[Cl-]
  • InChi: 1S/C16H17N3O2.ClH/c1-12-5-4-6-13-14(12)16(21)19(15(13)20)9-3-2-8-18-10-7-17-11-18;/h4-7,10-11H,2-3,8-9H2,1H3;1H/p-1
  • InChiKey: NAKUABIYMDVYEL-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 0.0036 0.0738 0.0855
Loa Loa (eye worm) TAR-binding protein 0.0201 0.8632 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.2028 0.2349
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1752 0.1837
Schistosoma mansoni hypothetical protein 0.0039 0.0887 0.1028
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.2768 0.3207
Entamoeba histolytica hypothetical protein 0.0079 0.2768 0.5
Loa Loa (eye worm) beta-lactamase 0.0036 0.0738 0.0855
Brugia malayi hypothetical protein 0.0029 0.0401 0.0234
Loa Loa (eye worm) hypothetical protein 0.0036 0.0738 0.0855
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0401 0.5
Entamoeba histolytica hypothetical protein 0.0079 0.2768 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.1858 0.2069
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0738 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.1858 0.2069
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0738 0.5
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8632 1
Brugia malayi beta-lactamase family protein 0.0036 0.0738 0.0634
Loa Loa (eye worm) hypothetical protein 0.0057 0.1752 0.2029
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0738 0.0757
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8632 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0738 0.5
Brugia malayi hypothetical protein 0.0079 0.2768 0.3043
Loa Loa (eye worm) hypothetical protein 0.0036 0.0738 0.0855
Brugia malayi RNA recognition motif domain containing protein 0.0201 0.8632 1
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8632 1
Echinococcus multilocularis tar DNA binding protein 0.0201 0.8632 1
Onchocerca volvulus 0.0036 0.0738 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0738 0.0855
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0738 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.2768 0.3134
Onchocerca volvulus 0.0036 0.0738 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0843 0.0977
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.2768 0.3134
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8632 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0738 0.0634
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0727 0.0745
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0201 0.8632 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2382 0.2759
Brugia malayi beta-lactamase 0.0036 0.0738 0.0634
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0738 0.0855
Loa Loa (eye worm) hypothetical protein 0.0036 0.0738 0.0855
Brugia malayi TAR-binding protein 0.0201 0.8632 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0091 0.0105
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0738 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0738 0.0855
Leishmania major hypothetical protein, conserved 0.0036 0.0738 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0401 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1752 0.1837
Entamoeba histolytica hypothetical protein 0.0079 0.2768 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1752 0.2029
Mycobacterium ulcerans hypothetical protein 0.0036 0.0738 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0738 0.5
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0738 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0887 0.1028
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0738 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.084 0.0755
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0738 0.0855
Brugia malayi Bromodomain containing protein 0.0075 0.2585 0.2826
Loa Loa (eye worm) hypothetical protein 0.0029 0.0401 0.0464
Loa Loa (eye worm) hypothetical protein 0.0043 0.1047 0.1213
Brugia malayi beta-lactamase family protein 0.0036 0.0738 0.0634
Trichomonas vaginalis esterase, putative 0.0036 0.0738 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0727 0.0745
Echinococcus granulosus tar DNA binding protein 0.0201 0.8632 1
Entamoeba histolytica hypothetical protein 0.0079 0.2768 0.5
Toxoplasma gondii ABC1 family protein 0.0036 0.0738 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0738 0.0757
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8632 1
Mycobacterium ulcerans beta-lactamase 0.0036 0.0738 0.5
Brugia malayi RNA binding protein 0.0201 0.8632 1
Schistosoma mansoni hypothetical protein 0.0079 0.2768 0.3207
Onchocerca volvulus 0.0036 0.0738 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0738 0.0855
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0738 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0738 0.5
Loa Loa (eye worm) RNA binding protein 0.0201 0.8632 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0887 0.0811
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1107
Mycobacterium leprae Probable lipase LipE 0.0036 0.0738 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0738 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0738 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0738 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Compound was tested for the antihypertensive activity in rats, after peroral administration of 100 mg/kg for 2 days (no. of rats=2); A=Active ChEMBL. 3517332
IC50 (binding) = 0.000002 M Compound was tested for the inhibition of thromboxane synthetase ChEMBL. 3517332
Inhibition (functional) = 100 % Inhibition of thromboxane formation in platelets at a concentration of 10e-4 M ChEMBL. 3517332

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.