Detailed information for compound 343595

Basic information

Technical information
  • TDR Targets ID: 343595
  • Name: (2-iodophenyl)-[1-[(1-methylpiperidin-2-yl)me thyl]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: CN1CCCCC1Cn1cc(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
  • InChiKey: KSLCYQTUSSEGPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-iodophenyl)-[1-[(1-methyl-2-piperidyl)methyl]indol-3-yl]methanone
  • (2-iodophenyl)-[1-[(1-methyl-2-piperidinyl)methyl]-3-indolyl]methanone
  • 2-iodophenyl-(1-(1-methylpiperidin-2-ylmethyl)-1H-indol-3-yl)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
Mus musculus cannabinoid receptor 1 (brain) 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
Echinococcus granulosus transketolase 0.0061 0.6314 0.6314
Entamoeba histolytica transketolase, putative 0.0038 0.316 0.0901
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0034 0.2482 0.2482
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0034 0.2482 0.1172
Loa Loa (eye worm) hypothetical protein 0.0056 0.5702 0.7103
Schistosoma mansoni transketolase 0.0061 0.6314 0.5096
Onchocerca volvulus 0.0022 0.0829 1
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0034 0.2482 0.2482
Echinococcus multilocularis transketolase 0.0061 0.6314 0.6314
Entamoeba histolytica phospholipase D active site domain-containing protein 0.0073 0.8027 0.7375
Entamoeba histolytica transketolase, putative 0.0061 0.6314 0.5096
Mycobacterium ulcerans transketolase 0.0061 0.6314 1
Trypanosoma brucei transketolase, putative 0.0061 0.6314 1
Brugia malayi transketolase 0.0061 0.6314 0.6314
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0034 0.2482 0.1172
Echinococcus multilocularis phospholipase D 0.0076 0.8562 0.8562
Loa Loa (eye worm) hypothetical protein 0.0034 0.2482 0.3092
Entamoeba histolytica phospholipase D, putative 0.0086 1 1
Trypanosoma cruzi transketolase, putative 0.0061 0.6314 1
Echinococcus multilocularis phospholipase D1 0.0086 1 1
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.3932
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.1172
Plasmodium vivax transketolase, putative 0.0038 0.316 1
Schistosoma mansoni phospholipase D 0.0086 1 1
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
Echinococcus granulosus phospholipase D 0.0076 0.8562 0.8562
Loa Loa (eye worm) hypothetical protein 0.0056 0.5702 0.7103
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0034 0.2482 0.3092
Echinococcus multilocularis transketolase 0.0061 0.6314 0.6314
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
Leishmania major transketolase 0.0061 0.6314 1
Toxoplasma gondii transketolase 0.0061 0.6314 1
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.3932
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0034 0.2482 0.1172
Trypanosoma brucei chrX additional, unordered contigs 0.0034 0.2482 0.1172
Echinococcus granulosus phospholipase D1 0.0086 1 1
Entamoeba histolytica transketolase, putative 0.0061 0.6314 0.5096
Echinococcus granulosus pyruvate dehydrogenase 0.0034 0.2482 0.2482
Entamoeba histolytica phospholipase D, putative 0.0086 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.6314 0.7866
Echinococcus granulosus transketolase 0.0061 0.6314 0.6314
Treponema pallidum transketolase 0.0038 0.316 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.8027 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.8027 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0034 0.2482 0.1172
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
Echinococcus multilocularis pyruvate dehydrogenase 0.0034 0.2482 0.2482
Giardia lamblia Transketolase 0.0038 0.316 0.5
Plasmodium falciparum transketolase 0.0038 0.316 1
Wolbachia endosymbiont of Brugia malayi transketolase 0.0061 0.6314 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.2482 0.3092
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0061 0.6314 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0061 0.6314 1
Entamoeba histolytica transketolase, putative 0.0061 0.6314 0.5096
Schistosoma mansoni transketolase 0.0061 0.6314 0.5096
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0034 0.2482 0.2482
Brugia malayi Phospholipase D. Active site motif family protein 0.003 0.1973 0.1973
Trypanosoma cruzi 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 brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0034 0.2482 0.1172

Activities

Activity type Activity value Assay description Source Reference
cLog D7.4 = 3 Lipophilicity of the compound was determined by using ACD/LogD Suite software ChEMBL. 16134948
Ki (binding) = 0.2 nM Binding affinity towards mouse hippocampal membranes cannabinoid receptor 1 using [131I]-(R)-8 ChEMBL. 16190764
Ki (binding) = 0.2 nM Binding affinity towards mouse hippocampal membranes cannabinoid receptor 1 using [131I]-(R)-8 ChEMBL. 16190764
Ki (binding) = 1.2 nM In vitro binding affinity aganist rat cannabinoid receptor 1 using 0.5 nM [3H]-CP- 55940 ChEMBL. 16134948
Ki (binding) = 1.2 nM In vitro binding affinity aganist rat cannabinoid receptor 1 using 0.5 nM [3H]-CP- 55940 ChEMBL. 16134948
Ki (binding) = 1.3 nM Binding affinity towards mouse hippocampal membranes cannabinoid receptor 1 using [3H]-SR-141,716A ChEMBL. 16190764
Ki (binding) = 1.3 nM Binding affinity towards mouse hippocampal membranes cannabinoid receptor 1 using [3H]-SR-141,716A ChEMBL. 16190764
Ki (binding) = 1.8 nM Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55,940 ChEMBL. 16190764
Ki (binding) = 2.2 nM Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55,940 ChEMBL. 16190764
Ki (binding) = 2.8 nM Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55,940 ChEMBL. 16190764
Ki (binding) = 2.8 nM Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55,940 ChEMBL. 16190764
Ki (binding) = 2.9 nM Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55,940 ChEMBL. 16190764
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

2 literature references were collected for this gene.

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