Detailed information for compound 1637634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.487 | Formula: C22H29F3N4O
  • H donors: 1 H acceptors: 2 LogP: 3.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(cc(c1)C(F)(F)F)N1CCN(CC1)CC[C@@H]1CC[C@H](CC1)NC(=O)C
  • InChi: 1S/C22H29F3N4O/c1-16(30)27-20-4-2-17(3-5-20)6-7-28-8-10-29(11-9-28)21-13-18(15-26)12-19(14-21)22(23,24)25/h12-14,17,20H,2-11H2,1H3,(H,27,30)/t17-,20-
  • InChiKey: IRUJTELKGAIRCF-IRJFHVNHSA-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
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 462 aa 26.0 %
Echinococcus multilocularis biogenic amine (5HT) receptor Dopamine D3 receptor   446 aa 499 aa 30.9 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Dopamine D3 receptor   446 aa 463 aa 25.5 %
Loa Loa (eye worm) TYRA-2 protein Dopamine D3 receptor   446 aa 494 aa 24.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 460 aa 21.1 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 434 aa 19.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D3 receptor   446 aa 455 aa 28.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 463 aa 29.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D3 receptor   446 aa 425 aa 21.4 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 473 aa 21.6 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D3 receptor   446 aa 478 aa 22.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D3 receptor   446 aa 501 aa 28.5 %
Schistosoma mansoni amine GPCR Dopamine D3 receptor   446 aa 420 aa 31.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D3 receptor   446 aa 489 aa 22.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 426 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0598 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0371 0.6089 0.5
Giardia lamblia DNA repair protein RAD52 0.0394 0.6479 0.4496
Toxoplasma gondii cathepsin CPC2 0.0227 0.3603 0.3603
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0227 0.3603 0.3603
Toxoplasma gondii cathepsin CPC1 0.0598 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.0598 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0598 1 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0598 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0 0.5
Brugia malayi Isocitrate dehydrogenase 0.0018 0 0.5
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0394 0.6479 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0598 1 1
Brugia malayi isocitrate dehydrogenase 0.0018 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0227 0.3603 0.3603
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0598 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.54 mg kg-1 Antipsychotic activity in po dosed CD1 mouse assessed as reduction of apomorphine-induced climbing behaviour administered 1 hr before apomorphine challenge measured after 10 to 16 mins ChEMBL. 22537450
IC50 (binding) = 1.9 nM Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells ChEMBL. 22537450
IC50 (binding) = 143 nM Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes ChEMBL. 22537450

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

No literature references available for this target.

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