Detailed information for compound 157197

Basic information

Technical information
  • TDR Targets ID: 157197
  • Name: 3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-tr iazol-3-yl)indol-3-yl]piperidin-1-yl]propanen itrile
  • MW: 428.505 | Formula: C25H25FN6
  • H donors: 0 H acceptors: 3 LogP: 3.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCN1CCC(CC1)c1cn(c2c1cc(cc2)c1ncn(n1)C)c1ccc(cc1)F
  • InChi: 1S/C25H25FN6/c1-30-17-28-25(29-30)19-3-8-24-22(15-19)23(16-32(24)21-6-4-20(26)5-7-21)18-9-13-31(14-10-18)12-2-11-27/h3-8,15-18H,2,9-10,12-14H2,1H3
  • InChiKey: FVDPLVKCBNWFME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]-1-piperidyl]propanenitrile
  • 3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)-3-indolyl]-1-piperidinyl]propanenitrile
  • 3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidino]propionitrile
  • 3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]-1-piperidyl]propionitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Mesocricetus auratus Alpha-1b adrenergic receptor Starlite/ChEMBL References
Rattus norvegicus Alpha-1d adrenergic receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Bos taurus Alpha-1a adrenergic receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 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_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein 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 Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 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
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 446 aa 31.4 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 408 aa 32.6 %
Echinococcus granulosus rhodopsin orphan GPCR Alpha-1a adrenergic receptor   466 aa 418 aa 20.3 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 447 aa 29.3 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.5 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0256 0.2253 0.5699
Schistosoma mansoni biogenic amine (5HT) receptor 0.0182 0.0535 0.0836
Plasmodium vivax proteasome subunit beta type-5, putative 0.0329 0.3954 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0256 0.2253 0.5699
Echinococcus multilocularis serotonin receptor 0.0182 0.0535 0.1353
Loa Loa (eye worm) hypothetical protein 0.0182 0.0535 0.099
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0329 0.3954 0.5
Echinococcus multilocularis serotonin receptor 0.0182 0.0535 0.1353
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0256 0.2253 0.3523
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0329 0.3954 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0182 0.0535 0.1353
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0329 0.3954 1
Schistosoma mansoni amine GPCR 0.0434 0.6396 1
Brugia malayi Proteasome A-type and B-type family protein 0.0329 0.3954 0.3954
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0329 0.3954 1
Mycobacterium ulcerans proteasome PrcB 0.0329 0.3954 0.5
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0256 0.2253 0.5699
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0256 0.2253 0.5699
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0329 0.3954 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0256 0.2253 0.5699
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0329 0.3954 0.5
Loa Loa (eye worm) hypothetical protein 0.0392 0.5403 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0256 0.2253 0.5699
Plasmodium falciparum proteasome subunit beta type-5 0.0329 0.3954 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0256 0.2253 0.4171
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0329 0.3954 0.6183
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0256 0.2253 0.5699
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0256 0.2253 0.5699
Toxoplasma gondii proteasome subunit beta type, putative 0.0329 0.3954 1
Trypanosoma brucei proteasome beta 6 subunit 0.0256 0.2253 0.5699
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0329 0.3954 1
Brugia malayi proteasome subunit beta type 1 0.0256 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.0182 0.0535 0.099
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0392 0.5403 0.8447
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0329 0.3954 0.7319
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0392 0.5403 0.5403
Plasmodium vivax proteasome subunit beta type-1, putative 0.0256 0.2253 0.5699
Leishmania major proteasome beta 5 subunit, putative 0.0329 0.3954 1
Giardia lamblia Proteasome subunit beta type 1 0.0256 0.2253 0.5699
Echinococcus granulosus proteasome prosome macropain 0.0329 0.3954 1
Loa Loa (eye worm) hypothetical protein 0.0392 0.5403 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0329 0.3954 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0256 0.2253 0.5699
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0329 0.3954 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.99 nM Displacement of [3H]-prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells ChEMBL. 12519065
Ki (binding) = 0.99 nM Displacement of [3H]-prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells ChEMBL. 12519065
Ki (binding) = 3.2 nM Displacement of [3H]-prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells ChEMBL. 12519065
Ki (binding) = 3.2 nM Displacement of [3H]-prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells ChEMBL. 12519065
Ki (binding) = 6.3 nM Ability to displace [3H]-prazosin (0.25 nM) from whole brain of rat alpha-1 adrenergic receptor ChEMBL. 12519065
Ki (binding) = 6.3 nM Ability to displace [3H]-prazosin (0.25 nM) from whole brain of rat alpha-1 adrenergic receptor ChEMBL. 12519065
Ki (binding) = 9 nM Displacement of [3H]-prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells ChEMBL. 12519065
Ki (binding) = 9 nM Displacement of [3H]-prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells ChEMBL. 12519065
Ki (binding) = 160 nM Ability to displace [3H]-5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor ChEMBL. 12519065
Ki (binding) = 160 nM Ability to displace [3H]-5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor ChEMBL. 12519065
Ki (binding) = 340 nM Ability to displace [3H]-5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor ChEMBL. 12519065
Ki (binding) = 340 nM Ability to displace [3H]-5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor ChEMBL. 12519065
Ki (binding) = 920 nM Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expressed in CHO cells ChEMBL. 12519065
Ki (binding) = 920 nM Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expressed in CHO cells ChEMBL. 12519065
Ki (binding) = 1200 nM Ability to displace [3H]-spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3 ChEMBL. 12519065
Ki (binding) = 1200 nM Displacement of [3H]-ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors ChEMBL. 12519065
Ki (binding) = 1200 nM Ability to displace [3H]-spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3 ChEMBL. 12519065
Ki (binding) = 1200 nM Displacement of [3H]-ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors ChEMBL. 12519065
Ki (binding) > 2900 nM Displacement of [3H]-spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor ChEMBL. 12519065
Ki (binding) > 2900 nM Displacement of [3H]-spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor ChEMBL. 12519065
Ki (binding) > 4200 nM Ability to displace [3H]-mesulergine (0.5 nM) from CHO cells of human 5-hydroxytryptamine 2C receptor ChEMBL. 12519065
Ki (binding) > 4200 nM Ability to displace [3H]-mesulergine (0.5 nM) from CHO cells of human 5-hydroxytryptamine 2C receptor ChEMBL. 12519065
NT (binding) Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1; NT denotes not tested ChEMBL. 12519065
NT (binding) 0 Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1; NT denotes not tested ChEMBL. 12519065

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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