Detailed information for compound 256962

Basic information

Technical information
  • TDR Targets ID: 256962
  • Name: 2-(5-cyclohexyl-1H-indol-3-yl)ethanamine
  • MW: 242.359 | Formula: C16H22N2
  • H donors: 2 H acceptors: 0 LogP: 3.9 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCc1c[nH]c2c1cc(cc2)C1CCCCC1
  • InChi: 1S/C16H22N2/c17-9-8-14-11-18-16-7-6-13(10-15(14)16)12-4-2-1-3-5-12/h6-7,10-12,18H,1-5,8-9,17H2
  • InChiKey: RJUVCCRVXSXQIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(5-cyclohexyl-1H-indol-3-yl)ethylamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
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
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0119 0.1604 0.2915
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0125 0.1806
Brugia malayi Pre-SET motif family protein 0.0204 0.3011 0.7321
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0974 0.2188
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.0554 0.1007
Treponema pallidum penicillin-binding protein (pbp-3) 0.0622 0.9962 0.9962
Echinococcus multilocularis dna polymerase kappa 0.004 0.0288 0.1273
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0354 0.5501 0.5522
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0354 0.5501 0.9803
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0287 0.4382 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.1541 1
Loa Loa (eye worm) glutaminase 0.0268 0.4074 0.8347
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0287 0.4382 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0695 1
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0288 0.0289
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0554 0.0556
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0288 0.4148
Schistosoma mansoni glutaminase 0.0268 0.4074 1
Treponema pallidum fructose-bisphosphate aldolase 0.0287 0.4382 0.4382
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0695 0.4105
Chlamydia trachomatis transglycolase/transpeptidase 0.0352 0.5464 0.5464
Brugia malayi polk-prov protein 0.003 0.0125 0.0051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.3011 0.6111
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0241 0.3627 0.6463
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0695 1
Treponema pallidum penicillin-binding protein (pbp-2) 0.0361 0.5611 0.5611
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Trypanosoma brucei unspecified product 0.0034 0.0181 0.26
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0288 0.4148
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0354 0.5501 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0241 0.3627 0.6592
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0242 0.0949
Brugia malayi glutaminase DH11.1 0.0268 0.4074 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0128 0.1752 0.1759
Treponema pallidum penicillin-binding protein (pbp-1) 0.0625 1 1
Onchocerca volvulus 0.0232 0.348 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0695 0.1485
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0695 1
Trichomonas vaginalis glutaminase, putative 0.0268 0.4074 0.7113
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0554 0.0556
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.1946 0.3468
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0128 0.1752 0.3185
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0288 0.0289
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0361 0.5611 0.5632
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0695 0.1485
Loa Loa (eye worm) hypothetical protein 0.0315 0.486 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Giardia lamblia Fructose-bisphosphate aldolase 0.0287 0.4382 0.5
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0223 0.333 0.5935
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0128 0.1752 0.3122
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0242 0.106
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0974 0.2188
Trichomonas vaginalis set domain proteins, putative 0.0232 0.348 0.5995
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0223 0.333 0.6054
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0105 0.0123
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.1541 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0554 0.3208
Echinococcus granulosus dna polymerase kappa 0.004 0.0288 0.138
Loa Loa (eye worm) glutaminase 2 0.0268 0.4074 0.8347
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0554 0.3124
Loa Loa (eye worm) hypothetical protein 0.003 0.0125 0.0042
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0974 0.6098
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0695 0.1585
Onchocerca volvulus 0.0082 0.0974 0.2574
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0695 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0491 0.0811
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0695 0.4178
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.1946 0.3537
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0974 0.605
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0554 0.113
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0695 0.1239
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Plasmodium vivax SET domain protein, putative 0.0029 0.0105 1
Mycobacterium ulcerans glutaminase 0.0268 0.4074 0.409
Schistosoma mansoni lipoxygenase 0.0116 0.1541 0.3617
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.0554 0.113
Trichomonas vaginalis conserved hypothetical protein 0.0361 0.5611 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.1946 0.1953
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0105 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0622 0.9962 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0125 0.1806
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.0181 0.26
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.0554 0.7972
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0625 1 1
Schistosoma mansoni lipoxygenase 0.0081 0.0963 0.216
Loa Loa (eye worm) hypothetical protein 0.0082 0.0974 0.1827
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0361 0.5611 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0241 0.3627 0.364
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0288 0.4148
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.4382 0.7691

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.28 uM DNDI DNDI. No reference
IC50 > 20.83 uM DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells. ChEMBL. No reference
Ki (binding) = 3.4 nM In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor ChEMBL. 9986723
Ki (binding) = 3.4 nM In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor ChEMBL. 9986723

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense

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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