Detailed information for compound 1512739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.423 | Formula: C22H21F3N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C22H21F3N4O2/c1-31-20-5-3-2-4-19(20)28-10-12-29(13-11-28)21(30)18-14-17(26-27-18)15-6-8-16(9-7-15)22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,27)
  • InChiKey: PEPMPSVYDAFJOS-UHFFFAOYSA-N  


Substructure search Similarity search

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 tachykinin receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
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
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0103 1
Echinococcus multilocularis thymidine phosphorylase 0.0651 0.4513 0.45
Brugia malayi Glycosyl hydrolases family 31 protein 0.0168 0.098 0.5595
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0651 0.4513 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0024 0.0133
Trichomonas vaginalis glutaminase, putative 0.0273 0.175 1
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0184 0.1095 0.2403
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0103 0.0198
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.0014 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0024 0.0133
Echinococcus granulosus geminin 0.0175 0.1029 0.1007
Loa Loa (eye worm) hypothetical protein 0.005 0.0116 0.0659
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0103 1
Schistosoma mansoni alpha-glucosidase 0.0145 0.0808 0.0808
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0103 0.0198
Trypanosoma brucei glucosidase, putative 0.0037 0.0024 0.5
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0103 0.0588
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0079
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0079
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0103 1
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.0014 0.5
Echinococcus granulosus thymidine phosphorylase 0.0651 0.4513 0.45
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0014 0.0032
Echinococcus granulosus lysosomal alpha glucosidase 0.0168 0.098 0.0958
Loa Loa (eye worm) hypothetical protein 0.0048 0.0103 0.0588
Trichomonas vaginalis protein kinase inhibitor, putative 0.0063 0.0213 0.1096
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0184 0.1095 0.2427
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0079
Mycobacterium ulcerans glutaminase 0.0273 0.175 0.3859
Echinococcus multilocularis dnaJ subfamily C 6 0.0063 0.0213 0.019
Loa Loa (eye worm) hypothetical protein 0.0048 0.0103 0.0588
Echinococcus multilocularis tachykinin peptides receptor 99D 0.036 0.2385 0.2367
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0184 0.1095 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.036 0.2385 0.2367
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0116 0.0659
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0103 0.0198
Mycobacterium ulcerans hypothetical protein 0.0048 0.0103 0.0198
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0103 0.0198
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0024 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.098 0.0958
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0103 0.0198
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0103 0.0588
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.098 0.0958
Echinococcus granulosus dnaJ subfamily C 6 0.0063 0.0213 0.019
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0103 1
Schistosoma mansoni hypothetical protein 0.0063 0.0213 0.0213
Loa Loa (eye worm) glutaminase 2 0.0273 0.175 1
Schistosoma mansoni alpha-glucosidase 0.0145 0.0808 0.0808
Schistosoma mansoni glutaminase 0.0273 0.175 0.175
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0103 0.0198
Loa Loa (eye worm) glutaminase 0.0273 0.175 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0079
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0168 0.098 0.5595
Onchocerca volvulus 0.0097 0.0462 1
Loa Loa (eye worm) DnaJ domain-containing protein 0.0063 0.0213 0.1215
Schistosoma mansoni hypothetical protein 0.0175 0.1029 0.1028
Brugia malayi DnaJ domain containing protein 0.0063 0.0213 0.1215
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0103 0.0229
Schistosoma mansoni alpha glucosidase 0.0037 0.0024 0.0023
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0116 0.0659
Schistosoma mansoni hypothetical protein 0.0175 0.1029 0.1028
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0103 0.0588
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0103 0.0198
Brugia malayi glutaminase DH11.1 0.0273 0.175 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0103 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0103 0.0229
Loa Loa (eye worm) hypothetical protein 0.0048 0.0103 0.0588
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0024 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0116 0.0659
Echinococcus multilocularis geminin 0.0175 0.1029 0.1007
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0079
Mycobacterium ulcerans thymidine phosphorylase 0.0651 0.4513 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0103 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 42 nM Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay ChEMBL. 21376585
Ki (binding) = 120 nM Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells ChEMBL. 21376585

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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