Detailed information for compound 931917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.467 | Formula: C28H30Cl2F2N4O
  • H donors: 1 H acceptors: 2 LogP: 6.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc2c(c1)C(CC2c1ccc(cc1)F)N1CCN(CC1)CCn1c(O)nc2c1cccc2.Cl.Cl
  • InChi: 1S/C28H28F2N4O.2ClH/c29-20-7-5-19(6-8-20)23-18-27(24-17-21(30)9-10-22(23)24)33-14-11-32(12-15-33)13-16-34-26-4-2-1-3-25(26)31-28(34)35;;/h1-10,17,23,27H,11-16,18H2,(H,31,35);2*1H
  • InChiKey: BCSVHNBITIYXOO-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
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2 (5-HT2) 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 receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
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 mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Echinococcus granulosus g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2 (5-HT2) receptor   460 aa 405 aa 31.1 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2 (5-HT2) receptor   460 aa 408 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.5 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.007 0.1616 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1616 0.1279
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.007 0.1616 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1616 0.1279
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.007 0.1616 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.007 0.1616 0.5
Echinococcus granulosus aminopeptidase N 0.0239 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.877 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.6503 0.7414
Echinococcus granulosus puromycin sensitive aminopeptidase 0.007 0.1616 0.047
Onchocerca volvulus 0.0239 1 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0046 0.0387 0.1709
Loa Loa (eye worm) matrixin family protein 0.0041 0.017 0.0193
Echinococcus multilocularis aminopeptidase N 0.0239 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0062 0.1203 0.0849
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.007 0.1616 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.007 0.1616 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.007 0.1616 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.007 0.1616 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0194 0.7732 0.8816
Loa Loa (eye worm) hypothetical protein 0.0046 0.0387 0.0441
Trypanosoma cruzi aminopeptidase, putative 0.007 0.1616 1
Mycobacterium ulcerans aminopeptidase N PepN 0.007 0.1616 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0387 0.0441
Echinococcus granulosus puromycin sensitive aminopeptidase 0.007 0.1616 0.047
Trypanosoma brucei Aminopeptidase M1, putative 0.007 0.1616 0.5
Brugia malayi Peptidase family M1 containing protein 0.007 0.1616 0.1472
Entamoeba histolytica aminopeptidase, putative 0.007 0.1616 0.5
Brugia malayi hypothetical protein 0.007 0.1616 0.1472
Echinococcus granulosus puromycin sensitive aminopeptidase 0.007 0.1616 0.047
Onchocerca volvulus 0.007 0.1616 0.1616
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1616 0.1279
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.007 0.1616 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.007 0.1616 0.047
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1616 0.1279
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.007 0.1616 0.5
Loa Loa (eye worm) aminopeptidase N 0.007 0.1616 0.1843
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1616 0.1279
Trypanosoma brucei Aminopeptidase M1, putative 0.007 0.1616 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 72 uM kg-1 Inhibition of methyl phenidate induced stereotyped gnawing in mice ChEMBL. 2903929
IC50 (binding) = 9.4 nM Inhibition of [3H]-spiperone binding to 5-hydroxytryptamine 2 receptor from rat cortical membranes ChEMBL. 2903929
IC50 (binding) = 25 nM Inhibition of [3H]-spiperone binding to Dopamine receptor D2 from rat striatal membranes ChEMBL. 2903929
IC50 (binding) = 160 nM Inhibition of [3H]-prazosin binding to alpha-1 adrenergic receptor from rat cortical membranes ChEMBL. 2903929

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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