Detailed information for compound 39609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.996 | Formula: C24H32ClN5O2
  • H donors: 0 H acceptors: 4 LogP: 3.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CCCCN2CCN(CC2)c2cncc(n2)Cl)C(=O)C2C1C1CCCCC2C=C1
  • InChi: 1S/C24H32ClN5O2/c25-19-15-26-16-20(27-19)29-13-11-28(12-14-29)9-3-4-10-30-23(31)21-17-5-1-2-6-18(8-7-17)22(21)24(30)32/h7-8,15-18,21-22H,1-6,9-14H2
  • InChiKey: LTHUIJKIRBJVAY-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
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
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
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
Schistosoma mansoni biogenic amine (5HT) receptor 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
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
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1117 0.4531 0.589
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2224 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.1757 0.7692 0.7692
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1757 0.7692 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0594 0.1947 0.2531
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.1757 0.7692 1
Loa Loa (eye worm) hypothetical protein 0.1117 0.4531 0.9286
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1117 0.4531 0.5691
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1757 0.7692 1
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.2224 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.1757 0.7692 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.1757 0.7692 0.7692
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.1757 0.7692 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1182 0.4852 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1757 0.7692 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0594 0.1947 0.2531
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.1757 0.7692 0.5
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.064 0.2175 0.2828
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0594 0.1947 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0594 0.1947 0.2531
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0575 0.1854 0.1854
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.1757 0.7692 0.5
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.1757 0.7692 1
Brugia malayi glutaminase DH11.1 0.0272 0.0355 0.0462
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.1117 0.4531 0.9286
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.1757 0.7692 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.1757 0.7692 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1757 0.7692 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1182 0.4852 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.1757 0.7692 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.1757 0.7692 0.7692
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0575 0.1854 0.1854
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 0.7692
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1757 0.7692 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.1757 0.7692 0.5
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.1757 0.7692 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 0.7692
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.1757 0.7692 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.1757 0.7692 0.7692
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1117 0.4531 0.589
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0542 0.169 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0575 0.1854 0.1854
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.1757 0.7692 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0575 0.1854 0.1854
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2224 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.1757 0.7692 0.7692
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1117 0.4531 0.5691
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 0.7692
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.064 0.2175 0.248
Loa Loa (eye worm) prolyl oligopeptidase 0.0594 0.1947 0.354
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1757 0.7692 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1757 0.7692 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1757 0.7692 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.1757 0.7692 0.7692
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.1117 0.4531 0.9286
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0594 0.1947 0.2531
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0542 0.169 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0575 0.1854 0.1854
Schistosoma mansoni glutaminase 0.0272 0.0355 0.0462
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 0.7692
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.1757 0.7692 0.7692
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1757 0.7692 1
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0575 0.1854 0.241
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.1757 0.7692 0.7692

Activities

Activity type Activity value Assay description Source Reference
AB50 (functional) = 25 mg kg-1 Concentration required to produce 50% block in avoidance responding in conditioned avoidance response test in rat ChEMBL. 2898533
Ki (binding) = 122 nM In vitro inhibition of [3H]-spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue. ChEMBL. 2898533
Ki (binding) = 122 nM In vitro inhibition of [3H]-spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue. ChEMBL. 2898533
Ki (binding) = 345 nM In vitro inhibition of [3H]-spiperone binding to Dopamine receptor D2 from rat brain limbic tissue ChEMBL. 2898533
Ki (binding) = 345 nM In vitro inhibition of [3H]-spiperone binding to Dopamine receptor D2 from rat brain limbic tissue ChEMBL. 2898533

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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