Detailed information for compound 923920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 561.609 | Formula: C32H28FN7O2
  • H donors: 3 H acceptors: 4 LogP: 3.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1ccnc(c1)[C@@]1(N[C@H](Cc2c1[nH]c1c2cccc1)c1[nH]cc(n1)c1ccc(cc1)F)c1cnn(c1)C
  • InChi: 1S/C32H28FN7O2/c1-3-42-31(41)20-12-13-34-28(14-20)32(21-16-36-40(2)18-21)29-24(23-6-4-5-7-25(23)37-29)15-26(39-32)30-35-17-27(38-30)19-8-10-22(33)11-9-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,35,38)/t26-,32+/m1/s1
  • InChiKey: XUEDXKOJFFAPRP-DICHSLLOSA-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
Mus musculus somatostatin receptor 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus potassium voltage gated channel subfamily H 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
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 mansoni voltage-gated potassium channel 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
Loa Loa (eye worm) voltage and ligand gated potassium channel 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 voltage-gated potassium channel 0.0049 0.2015 0.2416
Brugia malayi DNA-binding protein LAG-1 0.0029 0.0932 0.0932
Brugia malayi Plexin repeat family protein 0.0161 0.834 0.834
Loa Loa (eye worm) hypothetical protein 0.0067 0.3061 0.3061
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1784 0.1784
Loa Loa (eye worm) hypothetical protein 0.0067 0.3061 0.3061
Loa Loa (eye worm) hypothetical protein 0.0161 0.834 0.834
Schistosoma mansoni hypothetical protein 0.0067 0.3061 0.367
Brugia malayi Sema domain containing protein 0.0067 0.3061 0.3061
Schistosoma mansoni hypothetical protein 0.0094 0.4551 0.5457
Echinococcus multilocularis hypothetical protein 0.0067 0.3061 0.3061
Schistosoma mansoni semaphorin 5-related 0.0067 0.3061 0.367
Brugia malayi Sema domain containing protein 0.0067 0.3061 0.3061
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2015 0.2416
Brugia malayi hypothetical protein 0.0067 0.3061 0.3061
Echinococcus multilocularis plexin a4 0.019 1 1
Schistosoma mansoni fibrocystin l 0.0029 0.0932 0.1118
Echinococcus granulosus transcription factor collier 0.0029 0.0932 0.0932
Schistosoma mansoni hypothetical protein 0.0029 0.0932 0.1118
Brugia malayi IPT/TIG domain containing protein 0.0029 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0029 0.0932 0.0932
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1784 0.1784
Entamoeba histolytica protein kinase domain containing protein 0.0037 0.1376 1
Schistosoma mansoni hypothetical protein 0.0067 0.3061 0.367
Echinococcus multilocularis transcription factor collier 0.0029 0.0932 0.0932
Onchocerca volvulus 0.0161 0.834 1
Schistosoma mansoni hypothetical protein 0.0029 0.0932 0.1118
Loa Loa (eye worm) hypothetical protein 0.0029 0.0932 0.0932
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1619 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1784 0.1784
Entamoeba histolytica tyrosin kinase, putative 0.0037 0.1376 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.3061 0.3061
Loa Loa (eye worm) hypothetical protein 0.0067 0.3061 0.3061
Echinococcus granulosus exocyst complex component 2 0.0029 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0067 0.3061 0.3061
Schistosoma mansoni plexin 0.0094 0.4551 0.5457
Brugia malayi Probable exocyst complex component Sec5 0.0029 0.0932 0.0932
Schistosoma mansoni plexin 0.0161 0.834 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1784 0.1784
Loa Loa (eye worm) hypothetical protein 0.0094 0.4551 0.4551
Echinococcus multilocularis semaphorin 5B 0.0067 0.3061 0.3061
Loa Loa (eye worm) hypothetical protein 0.0029 0.0932 0.0932
Loa Loa (eye worm) plexin A 0.019 1 1
Brugia malayi hypothetical protein 0.0067 0.3061 0.3061
Loa Loa (eye worm) hypothetical protein 0.0029 0.0932 0.0932
Echinococcus granulosus semaphorin 5B 0.0067 0.3061 0.3061
Echinococcus granulosus plexin a4 0.019 1 1
Echinococcus multilocularis exocyst complex component 2 0.0029 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0039 0.1453 0.1453
Echinococcus granulosus semaphorin 1A 0.0067 0.3061 0.3061
Loa Loa (eye worm) sema domain-containing protein 0.0067 0.3061 0.3061
Loa Loa (eye worm) sema domain-containing protein 0.0067 0.3061 0.3061
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1619 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.3061 0.3061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.36 nM Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis ChEMBL. 25050159
IC50 (binding) = 0.41 nM Displacement of [125I]SS-14 from mouse SSTR3 expressed in CHO cells by TopCount analyzer ChEMBL. 25050159
IC50 (binding) = 0.64 nM Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer ChEMBL. 25050159
IC50 (binding) = 0.78 nM Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis ChEMBL. 25050159
IC50 (binding) = 1420 nM Inhibition of human ERG by MK-499 displacement binding analysis ChEMBL. 25050159
Inhibition (binding) = 91 % Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis relative to control ChEMBL. 25050159
Inhibition (binding) = 101 % Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis relative to control ChEMBL. 25050159

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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