Detailed information for compound 923013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.918 | Formula: C23H27ClFNO
  • H donors: 1 H acceptors: 1 LogP: 5.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CCCCN1C2CCC1CC(C2)(O)c1ccc(cc1)Cl
  • InChi: 1S/C23H27ClFNO/c24-19-8-6-18(7-9-19)23(27)15-21-12-13-22(16-23)26(21)14-2-1-3-17-4-10-20(25)11-5-17/h4-11,21-22,27H,1-3,12-16H2
  • InChiKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D5 Starlite/ChEMBL References
Rattus norvegicus Dopamine D4 receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, 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 Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Dopamine receptor protein 1 Get druggable targets OG5_134111 All targets in OG5_134111
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134111 All targets in OG5_134111
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi sulfakinin receptor protein Dopamine D4 receptor   387 aa 316 aa 22.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D4 receptor   387 aa 368 aa 26.9 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 409 aa 21.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D4 receptor   387 aa 378 aa 26.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 409 aa 21.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 412 aa 19.9 %
Loa Loa (eye worm) hypothetical protein Dopamine D4 receptor   387 aa 355 aa 22.3 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 346 aa 34.1 %
Echinococcus granulosus g protein coupled receptor Dopamine D4 receptor   387 aa 342 aa 21.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Dopamine D4 receptor   387 aa 349 aa 31.2 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 391 aa 30.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Dopamine D4 receptor   387 aa 347 aa 23.3 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Schistosoma mansoni amine GPCR Dopamine D4 receptor   387 aa 394 aa 26.6 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Dopamine D4 receptor   387 aa 371 aa 27.0 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 315 aa 22.5 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Dopamine D4 receptor   387 aa 373 aa 29.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Dopamine D4 receptor   387 aa 356 aa 26.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D4 receptor   387 aa 350 aa 31.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D4 receptor   387 aa 373 aa 28.7 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Dopamine D4 receptor   387 aa 356 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0486 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Echinococcus granulosus hypothetical protein 0.0868 0.0885 0.0885
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0486 0.0316 0.2434
Loa Loa (eye worm) phosphatidylinositol 3 0.0486 0.0316 0.8153
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0489 0.032 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0489 0.032 0.032
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.0833 0.0833
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0306 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.2442 0.3232 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0306 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0489 0.032 0.032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Brugia malayi Dopamine receptor protein 1 0.0534 0.0388 0.2986
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0486 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0486 0.0316 0.8153
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0486 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0306 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0486 0.0316 0.0316
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0486 0.0316 0.0316
Giardia lamblia GTOR 0.0486 0.0316 0.5
Brugia malayi Serotonin receptor 0.1146 0.1299 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0486 0.0316 0.0316
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0486 0.0316 0.9879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Leishmania major hypothetical protein, conserved 0.2535 0.3371 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0486 0.0316 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.6982 1 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0306 0.0047 0.1478
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0486 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0486 0.0316 0.9879
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0486 0.0316 0.0978
Loa Loa (eye worm) hypothetical protein 0.0534 0.0388 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0486 0.0316 0.0978
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0486 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0486 0.0316 0.2434
Loa Loa (eye worm) hypothetical protein 0.0306 0.0047 0.1205
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0486 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0486 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.0316 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.4 nM Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 9.7 nM Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 33 nM Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 102 nM Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 317 nM Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 414 nM Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 472 nM Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 778 nM Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 1381 nM Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 1719 nM Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) = 2434 nM Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) > 10000 nM Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting ChEMBL. 25070422
Ki (binding) > 10000 nM Displacement of [3H]SCH23390 from human dopamine D5 receptor by liquid scintillation counting ChEMBL. 25070422

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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