Detailed information for compound 1523019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.96 | Formula: C28H24ClF2N3
  • H donors: 0 H acceptors: 1 LogP: 6.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c1CN(CCc1n2c1ccc(cc1)F)CCc1ccc2c(n1)cccc2.Cl
  • InChi: 1S/C28H23F2N3.ClH/c29-20-6-10-23(11-7-20)33-27-12-8-21(30)17-24(27)25-18-32(16-14-28(25)33)15-13-22-9-5-19-3-1-2-4-26(19)31-22;/h1-12,17H,13-16,18H2;1H
  • InChiKey: VBPLNPQUHMAASD-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 Dopamine D2 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 japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
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:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
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 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Trichomonas vaginalis tubulin, putative 0.0074 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0074 1 1
Schistosoma mansoni tubulin subunit beta 0.0074 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0074 1 1
Schistosoma mansoni tubulin subunit beta 0.0074 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0074 1 1
Loa Loa (eye worm) BEN-1 protein 0.0074 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0074 1 1
Loa Loa (eye worm) beta-tubulin 0.0074 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0074 1 1
Schistosoma mansoni tubulin subunit beta 0.0074 1 1
Echinococcus granulosus beta tubulin 0.0074 1 1
Loa Loa (eye worm) BEN-1 protein 0.0074 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0074 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.0074 1 1
Trypanosoma brucei beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Entamoeba histolytica tubulin family protein 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0074 1 1
Entamoeba histolytica tubulin family protein 0.0074 1 1
Echinococcus granulosus tubulin subunit beta 0.0074 1 1
Plasmodium falciparum tubulin beta chain 0.0074 1 1
Loa Loa (eye worm) tubulin beta chain 0.0074 1 1
Toxoplasma gondii beta-tubulin, putative 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Echinococcus multilocularis beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0074 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0074 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0074 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0074 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0074 1 1
Echinococcus multilocularis tubulin subunit beta 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Schistosoma mansoni tubulin subunit beta 0.0074 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0074 1 1
Giardia lamblia Beta tubulin 0.0074 1 1
Schistosoma mansoni tubulin subunit beta 0.0074 1 1
Echinococcus granulosus beta tubulin 0.0074 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Giardia lamblia Beta tubulin 0.0074 1 1
Giardia lamblia Beta tubulin 0.0074 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0074 1 1
Trypanosoma brucei beta tubulin 0.0074 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Schistosoma mansoni tubulin subunit beta 0.0074 1 1
Toxoplasma gondii beta tubulin 0.0074 1 1
Plasmodium vivax tubulin beta chain, putative 0.0074 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0074 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Leishmania major beta tubulin 0.0074 1 1
Echinococcus multilocularis beta tubulin 0.0074 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0074 1 1
Trypanosoma brucei beta tubulin 0.0074 1 1
Trypanosoma cruzi beta tubulin, putative 0.0074 1 1
Brugia malayi beta-tubulin, identical 0.0074 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0074 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) nM In vitro binding affinity at 5-hydroxytryptamine 2 receptor in rat cortical tissue by [3H]-Spiperone displacement; No data. ChEMBL. 2888898
Ki (binding) = 1 nM In vitro Dopamine receptor D2 affinity by using [3H]-Spiperone as the radioligand in rat limbic system at 1 microM concentration of compound ; value may range from 0.7 to 1.5 ChEMBL. 2888898

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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