Detailed information for compound 1600816

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.89 | Formula: C22H24ClFN2O
  • H donors: 0 H acceptors: 1 LogP: 4.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N1CCCN(CC1)CCC1Cc2c(C1=O)ccc(c2)F
  • InChi: 1S/C22H24ClFN2O/c23-18-2-5-20(6-3-18)26-10-1-9-25(12-13-26)11-8-16-14-17-15-19(24)4-7-21(17)22(16)27/h2-7,15-16H,1,8-14H2
  • InChiKey: TUSPVTWVRDALHT-UHFFFAOYSA-N  

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 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Rattus norvegicus Dopamine D4 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

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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Dopamine D4 receptor   387 aa 347 aa 23.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D4 receptor   387 aa 373 aa 28.7 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Dopamine D4 receptor   387 aa 373 aa 29.0 %
Loa Loa (eye worm) hypothetical protein Dopamine D4 receptor   387 aa 355 aa 22.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Dopamine D4 receptor   387 aa 356 aa 23.6 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 315 aa 22.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Dopamine D4 receptor   387 aa 349 aa 31.2 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 346 aa 34.1 %
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 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Dopamine D4 receptor   387 aa 356 aa 26.4 %
Schistosoma mansoni amine GPCR Dopamine D4 receptor   387 aa 394 aa 26.6 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 391 aa 30.7 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Dopamine D4 receptor   387 aa 371 aa 27.0 %
Echinococcus granulosus g protein coupled receptor Dopamine D4 receptor   387 aa 342 aa 21.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D4 receptor   387 aa 350 aa 31.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D4 receptor   387 aa 378 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0235 0.0092 0.2269
Brugia malayi Serotonin receptor 0.0573 0.0673 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0417 0.0405 0.0405
Loa Loa (eye worm) phosphatidylinositol 3 0.0417 0.0405 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0417 0.0405 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.5987 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0235 0.0092 0.1366
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0262 0.0138 0.1478
Echinococcus granulosus serine protein kinase ATM 0.0235 0.0092 0.0092
Loa Loa (eye worm) phosphatidylinositol 3 0.0417 0.0405 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0417 0.0405 0.0978
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0138 0.3411
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0417 0.0405 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Leishmania major hypothetical protein, conserved 0.2174 0.3432 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0235 0.0092 0.0092
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0417 0.0405 0.0978
Loa Loa (eye worm) hypothetical protein 0.0235 0.0092 0.2269
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0262 0.0138 0.1478
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0417 0.0405 0.0405
Toxoplasma gondii target of rapamycin (TOR), putative 0.0417 0.0405 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0417 0.0405 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.0138 0.3411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0417 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0417 0.0405 0.6018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0235 0.0092 0.1366
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Giardia lamblia GTOR 0.0417 0.0405 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trypanosoma cruzi hypothetical protein, conserved 0.2094 0.3294 1
Echinococcus multilocularis serine protein kinase ATM 0.0235 0.0092 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0417 0.0405 0.0405
Trypanosoma cruzi target of rapamycin kinase 3 0.0417 0.0405 0.0978
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0417 0.0405 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0235 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0417 0.0405 0.6018
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0235 0.0092 0.0092
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0262 0.0138 0.3411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.0405 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter ChEMBL. 22336245
Ki (binding) = 37 nM Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor ChEMBL. 22336245
Ki (binding) = 411.5 nM Binding affinity at 5-HT2A receptor by radioligand displacement assay ChEMBL. 22336245
Ki (binding) = 415 nM Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting ChEMBL. 22336245
Ki (binding) = 590 nM Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5 ChEMBL. 22336245
Ki (binding) = 1021 nM Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells ChEMBL. 22336245
Ki (binding) = 3775 nM Binding affinity at 5-HT2C receptor by radioligand displacement assay ChEMBL. 22336245

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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