Detailed information for compound 1637637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.489 | Formula: C22H31F3N2O2
  • H donors: 1 H acceptors: 1 LogP: 4.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@@H]1CC[C@H](CC1)CCN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
  • InChi: 1S/C22H31F3N2O2/c1-16(28)26-19-7-5-17(6-8-19)9-12-27-13-10-20(11-14-27)29-21-4-2-3-18(15-21)22(23,24)25/h2-4,15,17,19-20H,5-14H2,1H3,(H,26,28)/t17-,19-
  • InChiKey: KXXWXEBOCLSFEB-UAPYVXQJSA-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
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Dopamine D3 receptor   446 aa 425 aa 21.4 %
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 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 434 aa 19.4 %
Echinococcus multilocularis alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 473 aa 21.6 %
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 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 426 aa 28.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D3 receptor   446 aa 489 aa 22.9 %
Schistosoma mansoni amine GPCR Dopamine D3 receptor   446 aa 420 aa 31.4 %
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 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 462 aa 26.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Loa Loa (eye worm) TYRA-2 protein Dopamine D3 receptor   446 aa 494 aa 24.3 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Dopamine D3 receptor   446 aa 463 aa 25.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 460 aa 21.1 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0061
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0061
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0264 0.3876 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0384 0.595 1
Echinococcus granulosus sodium:glucose cotransporter 0.0044 0.0084 0.0075
Onchocerca volvulus 0.0044 0.0084 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0038 0.0038
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0618 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0044 0.0084 0.0046
Mycobacterium ulcerans beta-lactamase 0.0041 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0084 0.0136
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0618 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0044 0.0084 0.0075
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0038 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0038 0.0038
Schistosoma mansoni sodium/solute symporter 0.0044 0.0084 0.0084
Echinococcus granulosus sodium:glucose cotransporter 2 0.0044 0.0084 0.0075
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0038 0.0061
Mycobacterium leprae Probable lipase LipE 0.0041 0.0038 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.0618 1 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0618 1 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0044 0.0084 0.0075
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0618 1 1
Brugia malayi beta-lactamase family protein 0.0041 0.0038 0.0061
Toxoplasma gondii cathepsin CPC1 0.0618 1 1
Toxoplasma gondii cathepsin CPC2 0.0235 0.3376 0.3351
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0038 0.0061
Schistosoma mansoni inositol transporter 0.0044 0.0084 0.0084
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0618 1 1
Schistosoma mansoni inositol transporter 0.0044 0.0084 0.0084
Brugia malayi beta-lactamase family protein 0.0041 0.0038 0.0061
Echinococcus granulosus high affinity choline transporter 1 0.0398 0.6201 1
Echinococcus multilocularis high affinity choline transporter 1 0.0398 0.6201 1
Mycobacterium ulcerans lipase LipD 0.0041 0.0038 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0312 0.0503
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0044 0.0084 0.0075
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0038 0.5
Echinococcus granulosus solute carrier family 5 0.0044 0.0084 0.0075
Mycobacterium ulcerans hypothetical protein 0.0041 0.0038 0.5
Brugia malayi beta-lactamase 0.0041 0.0038 0.0061
Brugia malayi GH02984p 0.0398 0.6201 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0038 0.5
Brugia malayi Sodium:solute symporter family protein 0.0044 0.0084 0.0136
Loa Loa (eye worm) hypothetical protein 0.0398 0.6201 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0044 0.0084 0.0075
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0061
Leishmania major hypothetical protein, conserved 0.0041 0.0038 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0038 0.5
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0235 0.3376 0.3351
Echinococcus multilocularis solute carrier family 5 0.0044 0.0084 0.0075
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0061
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0061
Echinococcus granulosus sodium:myo inositol cotransporter 0.0044 0.0084 0.0075
Loa Loa (eye worm) beta-lactamase 0.0041 0.0038 0.0061
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0038 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0312 0.0503
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0312 0.0503
Schistosoma mansoni high-affinity choline transporter 0.0398 0.6201 0.6201
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0061
Loa Loa (eye worm) hypothetical protein 0.0057 0.0312 0.0503

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.8 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) = 5.3 nM Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells ChEMBL. 22537450
IC50 (binding) = 85 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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