Detailed information for compound 931174

Basic information

Technical information
  • TDR Targets ID: 931174
  • Name: (1R,2R)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-i ndol-3-yl]propyl]piperidin-4-yl]amino]-2,3-di hydro-1H-inden-2-ol
  • MW: 456.583 | Formula: C27H32N6O
  • H donors: 3 H acceptors: 3 LogP: 2.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1Cc2c([C@H]1NC1CCN(CC1)CCCc1c[nH]c3c1cc(cc3)n1cnnc1)cccc2
  • InChi: 1S/C27H32N6O/c34-26-14-19-4-1-2-6-23(19)27(26)31-21-9-12-32(13-10-21)11-3-5-20-16-28-25-8-7-22(15-24(20)25)33-17-29-30-18-33/h1-2,4,6-8,15-18,21,26-28,31,34H,3,5,9-14H2/t26-,27-/m1/s1
  • InChiKey: WAFWIRIIXUFABJ-KAYWLYCHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,2R)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]-4-piperidyl]amino]indan-2-ol
  • (1R,2R)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]-4-piperidinyl]amino]-2-indanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
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_141128 All targets in OG5_141128
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis beta LACTamase domain containing family member 0.0074 0.0418 0.2619
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0824 1 1
Mycobacterium leprae Probable lipase LipE 0.0074 0.0418 0.002
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0418 1
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0418 1
Brugia malayi TAR-binding protein 0.0062 0.0262 0.0573
Loa Loa (eye worm) beta-lactamase 0.0074 0.0418 0.0915
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0074 0.0418 0.0009
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0074 0.0418 0.0009
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0074 0.041 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0262 0.0573
Brugia malayi beta-lactamase family protein 0.0074 0.0418 0.0915
Treponema pallidum penicillin-binding protein (pbp-2) 0.0074 0.041 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.126 0.2757
Loa Loa (eye worm) hypothetical protein 0.0074 0.0418 0.0915
Loa Loa (eye worm) hypothetical protein 0.0074 0.0418 0.0915
Echinococcus granulosus beta LACTamase domain containing family member 0.0074 0.0418 0.2619
Loa Loa (eye worm) hypothetical protein 0.0074 0.0418 0.0915
Loa Loa (eye worm) hypothetical protein 0.0354 0.3998 0.875
Schistosoma mansoni hypothetical protein 0.0167 0.1596 0.3493
Mycobacterium tuberculosis Conserved protein 0.0074 0.0418 0.0009
Mycobacterium ulcerans beta-lactamase 0.0074 0.0418 0.0009
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0031 0.0069
Plasmodium vivax hypothetical protein, conserved 0.0074 0.0418 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.0074 0.041 0.5
Leishmania major hypothetical protein, conserved 0.0074 0.0418 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0262 0.0573
Loa Loa (eye worm) hypothetical protein 0.0399 0.4569 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0031 0.0069
Echinococcus multilocularis geminin 0.0167 0.1596 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0031 0.0197
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0262 0.0573
Brugia malayi beta-lactamase family protein 0.0074 0.0418 0.0915
Mycobacterium tuberculosis Probable esterase LipL 0.0074 0.0418 0.0009
Loa Loa (eye worm) hypothetical protein 0.0074 0.0418 0.0915
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0262 0.0573
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0074 0.0418 0.0009
Loa Loa (eye worm) hypothetical protein 0.0074 0.0418 0.0915
Schistosoma mansoni hypothetical protein 0.0167 0.1596 0.3493
Mycobacterium ulcerans lipase LipD 0.0074 0.0418 0.0009
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0262 0.0573
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0262 0.164
Brugia malayi beta-lactamase 0.0074 0.0418 0.0915
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0262 0.0573
Chlamydia trachomatis transglycolase/transpeptidase 0.0074 0.041 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 0.0262 0.0573
Loa Loa (eye worm) hypothetical protein 0.0074 0.0418 0.0915
Mycobacterium tuberculosis Conserved protein 0.0074 0.0418 0.0009
Mycobacterium leprae conserved hypothetical protein 0.0074 0.0418 0.002
Mycobacterium ulcerans esterase/lipase LipP 0.0074 0.0418 0.0009
Brugia malayi RNA binding protein 0.0062 0.0262 0.0573
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.0418 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0031 0.0197
Mycobacterium tuberculosis Conserved protein 0.0074 0.0418 0.0009
Loa Loa (eye worm) hypothetical protein 0.0399 0.4569 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0031 0.0069
Mycobacterium tuberculosis Probable hydrolase 0.0074 0.0418 0.0009
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0074 0.0418 0.0915
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0031 0.0197
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0399 0.4569 1
Mycobacterium tuberculosis Probable lipase LipD 0.0074 0.0418 0.0009
Mycobacterium tuberculosis Probable lipase LipE 0.0074 0.0418 0.0009
Echinococcus granulosus geminin 0.0167 0.1596 1
Trypanosoma brucei beta lactamase 0.0395 0.4522 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.0418 1
Onchocerca volvulus 0.0074 0.0418 1
Loa Loa (eye worm) acetyltransferase 0.014 0.126 0.2757
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0074 0.0418 0.0915
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0399 0.4569 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0476 0.5552 0.5362
Toxoplasma gondii ABC1 family protein 0.0074 0.0418 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0395 0.4522 0.4288
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.0418 0.0915
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0262 0.0573
Onchocerca volvulus 0.0074 0.0418 1
Onchocerca volvulus 0.0074 0.0418 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.0418 0.0915
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0074 0.0418 0.0009
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0395 0.4522 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0074 0.041 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0418 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.126 0.2757
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0418 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0031 0.0069
Mycobacterium ulcerans lipoprotein LpqF 0.0395 0.4522 0.4288
Trichomonas vaginalis esterase, putative 0.0074 0.0418 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0031 0.0197
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.126 0.7894
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0262 0.0573
Mycobacterium ulcerans hypothetical protein 0.0074 0.0418 0.0009
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.1209 0.7578
Treponema pallidum penicillin-binding protein (pbp-3) 0.0074 0.041 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0031 0.0069
Echinococcus granulosus tar DNA binding protein 0.0062 0.0262 0.164
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0418 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 13 nM Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor ChEMBL. 10585208
Efficacy (functional) = 75 % Maximum stimulation of [35S]-GTP-gammaS, binding in CHO cells expressing human 5-HT-1d relative to 5-HT ChEMBL. 10585208
IC50 (binding) = 6.6 nM Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells ChEMBL. 10585208
IC50 (binding) = 210 nM Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells ChEMBL. 10585208

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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