Detailed information for compound 1051430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.555 | Formula: C27H30F3N5O
  • H donors: 1 H acceptors: 2 LogP: 3.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC1c1cccnc1)NC1CCN(CC1)Cc1ccn(c1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C27H30F3N5O/c28-27(29,30)22-5-7-24(8-6-22)34-16-9-20(19-34)18-33-14-10-23(11-15-33)32-26(36)35-13-2-4-25(35)21-3-1-12-31-17-21/h1,3,5-9,12,16-17,19,23,25H,2,4,10-11,13-15,18H2,(H,32,36)
  • InChiKey: SRXKNIWFNXRRCM-UHFFFAOYSA-N  

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 melanin-concentrating hormone receptor 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858

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 Lysosomal Pro X carboxypeptidase 0.1878 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0022 0.0022
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.1878 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Giardia lamblia Thymus-specific serine protease precursor 0.041 0.2146 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0022 0.0022
Brugia malayi Serine protease Z688.6 precursor 0.041 0.2146 0.2146
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Loa Loa (eye worm) hypothetical protein 0.041 0.2146 0.2146
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0022 0.0022
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0022 0.0022
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Toxoplasma gondii serine carboxypeptidase s28 protein 0.041 0.2146 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0191 0.0191
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.041 0.2146 1
Brugia malayi Serine protease Z688.6 precursor 0.041 0.2146 0.2146
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0191 0.0191
Onchocerca volvulus 0.041 0.2146 0.5
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.041 0.2146 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0022 0.0022
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.041 0.2146 0.5
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.041 0.2146 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1878 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.041 0.2146 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.041 0.2146 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Loa Loa (eye worm) hypothetical protein 0.1878 1 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.041 0.2146 0.2146
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.041 0.2146 0.5
Loa Loa (eye worm) hypothetical protein 0.1878 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0022 0.0022
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0213 0.0213
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0022 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.041 0.2146 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0175 0.0818
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.041 0.2146 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0175 0.0818
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0191 0.0191
Trichomonas vaginalis conserved hypothetical protein 0.041 0.2146 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.041 0.2146 0.2146
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0191 0.0191
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.041 0.2146 0.2146
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0039 0.016 0.016
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0213 0.0213
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.041 0.2146 1
Giardia lamblia Serine peptidase, putative 0.041 0.2146 0.5
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.041 0.2146 1
Loa Loa (eye worm) hypothetical protein 0.1878 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.021 uM Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells ChEMBL. 19500982
IC50 (binding) = 3.08 uM Inhibition of human ERG expressed in CHO cells by patch-clamp assay ChEMBL. 19500982

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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