Detailed information for compound 1614041

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 657.807 | Formula: C31H42F3N3O5S2
  • H donors: 0 H acceptors: 5 LogP: 4.86 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCN(CC1)CC[C@@H](c1ccccc1)C1CCN(CC1)S(=O)(=O)C(F)(F)F
  • InChi: 1S/C31H42F3N3O5S2/c1-3-37(30(38)23-24-9-11-28(12-10-24)43(2,39)40)27-15-18-35(19-16-27)20-17-29(25-7-5-4-6-8-25)26-13-21-36(22-14-26)44(41,42)31(32,33)34/h4-12,26-27,29H,3,13-23H2,1-2H3/t29-/m0/s1
  • InChiKey: HFLVCCCLGAIFBB-LJAQVGFWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 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
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
Schistosoma mansoni fusion 0.0109 0.3407 0.3407
Schistosoma mansoni zinc finger protein 0.0109 0.3407 0.3407
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1248 0.1195
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0109 0.3407 0.5
Leishmania major hypothetical protein, conserved 0.0109 0.3407 0.5
Leishmania major hypothetical protein, conserved 0.0109 0.3407 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0196 0.0196
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1248 0.1195
Trypanosoma cruzi hypothetical protein, conserved 0.0109 0.3407 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0109 0.3407 0.3367
Echinococcus granulosus zinc finger protein Ran binding 0.0109 0.3407 0.3367
Leishmania major hypothetical protein, conserved 0.0109 0.3407 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.115 0.1097
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0109 0.3407 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0109 0.3407 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.006 0.006
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0196 0.0137
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.006 0.006
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0196 0.0137
Loa Loa (eye worm) hypothetical protein 0.0109 0.3407 0.3367
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0109 0.3407 0.3367
Trypanosoma cruzi WLM domain containing protein, putative 0.0109 0.3407 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.1052 0.0999
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.006 0.006
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0196 0.0196
Echinococcus multilocularis ring and YY1 binding protein 0.0109 0.3407 0.3367
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1384 0.1384
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0109 0.3407 0.3367
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.115 0.1097
Leishmania major hypothetical protein, conserved 0.0109 0.3407 0.5
Echinococcus granulosus Zinc finger RanBP2 type 0.0109 0.3407 0.3367
Trypanosoma brucei hypothetical protein, conserved 0.0109 0.3407 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0196 0.0137
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0109 0.3407 0.5
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0109 0.3407 0.3367
Echinococcus granulosus ring and YY1 binding protein 0.0109 0.3407 0.3367
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0196 0.0137
Trypanosoma cruzi WLM domain containing protein, putative 0.0109 0.3407 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1248 0.1195
Schistosoma mansoni hypothetical protein 0.0109 0.3407 0.3407
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0109 0.3407 0.3367
Loa Loa (eye worm) hypothetical protein 0.0109 0.3407 0.3367
Echinococcus multilocularis zinc finger protein Ran binding 0.0109 0.3407 0.3367
Loa Loa (eye worm) hypothetical protein 0.0013 0.0196 0.0137
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0109 0.3407 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1248 0.1195
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.006 0.006
Trypanosoma brucei hypothetical protein, conserved 0.0109 0.3407 0.5
Schistosoma mansoni TRABID protein (C64 family) 0.0109 0.3407 0.3407
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0109 0.3407 0.3367
Trypanosoma cruzi hypothetical protein, conserved 0.0109 0.3407 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0109 0.3407 0.3367
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0109 0.3407 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.3407 0.3367
Brugia malayi YY1-associated factor 2 0.0109 0.3407 0.3367
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0109 0.3407 0.3367
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.006 0.006
Leishmania major hypothetical protein, conserved 0.0109 0.3407 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0109 0.3407 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.3407 0.3367
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0196 0.0137
Trypanosoma cruzi hypothetical protein, conserved 0.0109 0.3407 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1384 0.1384
Schistosoma mansoni RNA binding protein 0.0109 0.3407 0.3407

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 0.1 nM Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells ChEMBL. 22266038
IC50 (binding) = 1.2 uM Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs ChEMBL. 22266038

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.