Detailed information for compound 1527376

Basic information

Technical information
  • TDR Targets ID: 1527376
  • Name: (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2- yl]methyl]indol-3-yl]methanone
  • MW: 458.335 | Formula: C22H23IN2O
  • H donors: 0 H acceptors: 1 LogP: 4.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC[C@H]1Cn1cc(c2c1cccc2)C(=O)c1ccccc1I
  • InChi: 1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m0/s1
  • InChiKey: KSLCYQTUSSEGPT-INIZCTEOSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2-iodophenyl)-[1-[[(2S)-1-methyl-2-piperidyl]methyl]indol-3-yl]methanone
  • (2-iodophenyl)-[1-[[(2S)-1-methyl-2-piperidinyl]methyl]-3-indolyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References

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
Entamoeba histolytica phospholipase D, putative 0.0086 1 1
Trypanosoma cruzi transketolase, putative 0.0061 0.6314 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.2482 0.3092
Echinococcus multilocularis phospholipase D 0.0076 0.8562 0.8562
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0034 0.2482 0.1172
Brugia malayi transketolase 0.0061 0.6314 0.6314
Trypanosoma brucei transketolase, putative 0.0061 0.6314 1
Mycobacterium ulcerans transketolase 0.0061 0.6314 1
Entamoeba histolytica transketolase, putative 0.0061 0.6314 0.5096
Echinococcus multilocularis transketolase 0.0061 0.6314 0.6314
Loa Loa (eye worm) hypothetical protein 0.0056 0.5702 0.7103
Echinococcus granulosus phospholipase D 0.0076 0.8562 0.8562
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0034 0.2482 0.3092
Plasmodium vivax transketolase, putative 0.0038 0.316 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.1172
Schistosoma mansoni phospholipase D 0.0086 1 1
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.3932
Echinococcus multilocularis phospholipase D1 0.0086 1 1
Schistosoma mansoni transketolase 0.0061 0.6314 0.5096
Loa Loa (eye worm) hypothetical protein 0.0056 0.5702 0.7103
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0034 0.2482 0.1172
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0034 0.2482 0.2482
Entamoeba histolytica transketolase, putative 0.0038 0.316 0.0901
Echinococcus granulosus transketolase 0.0061 0.6314 0.6314
Entamoeba histolytica phospholipase D active site domain-containing protein 0.0073 0.8027 0.7375
Echinococcus multilocularis transketolase 0.0061 0.6314 0.6314
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0034 0.2482 0.2482
Onchocerca volvulus 0.0022 0.0829 1
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0061 0.6314 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.2482 0.3092
Wolbachia endosymbiont of Brugia malayi transketolase 0.0061 0.6314 1
Plasmodium falciparum transketolase 0.0038 0.316 1
Giardia lamblia Transketolase 0.0038 0.316 0.5
Echinococcus multilocularis pyruvate dehydrogenase 0.0034 0.2482 0.2482
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.1172
Chlamydia trachomatis transketolase 0.0061 0.6314 1
Trypanosoma cruzi transketolase, putative 0.0061 0.6314 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.1172
Brugia malayi Phospholipase D. Active site motif family protein 0.003 0.1973 0.1973
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0034 0.2482 0.2482
Entamoeba histolytica transketolase, putative 0.0061 0.6314 0.5096
Schistosoma mansoni transketolase 0.0061 0.6314 0.5096
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0061 0.6314 1
Entamoeba histolytica transketolase, putative 0.0061 0.6314 0.5096
Echinococcus granulosus phospholipase D1 0.0086 1 1
Trypanosoma brucei chrX additional, unordered contigs 0.0034 0.2482 0.1172
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0034 0.2482 0.1172
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.3932
Leishmania major transketolase 0.0061 0.6314 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
Toxoplasma gondii transketolase 0.0061 0.6314 1
Trichomonas vaginalis transketolase, putative 0.0061 0.6314 1
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
Loa Loa (eye worm) hypothetical protein 0.0073 0.8027 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.8027 1
Treponema pallidum transketolase 0.0038 0.316 1
Echinococcus granulosus transketolase 0.0061 0.6314 0.6314
Loa Loa (eye worm) hypothetical protein 0.0061 0.6314 0.7866
Entamoeba histolytica phospholipase D, putative 0.0086 1 1
Echinococcus granulosus pyruvate dehydrogenase 0.0034 0.2482 0.2482

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 560 nM Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55,940 ChEMBL. 16190764
Ki (binding) = 580 nM Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55,940 ChEMBL. 16190764

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.