Detailed information for compound 1092147

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.91 | Formula: C23H25ClN2O2
  • H donors: 2 H acceptors: 2 LogP: 4.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c([C@@H]3[C@@H]1CCc1c3ccc(c1)NC(=O)C1CC1)cc(c(c2)Cl)O
  • InChi: 1S/C23H25ClN2O2/c1-26-9-8-15-11-19(24)21(27)12-18(15)22-17-6-5-16(25-23(28)13-2-3-13)10-14(17)4-7-20(22)26/h5-6,10-13,20,22,27H,2-4,7-9H2,1H3,(H,25,28)/t20-,22+/m0/s1
  • InChiKey: AIYWSFMMSLVJNW-RBBKRZOGSA-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
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1263 0.1248
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0541 1
Onchocerca volvulus 0.0027 0.0503 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1263 0.1008
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0283 0.0267
Echinococcus granulosus lamin dm0 0.0027 0.0503 0.0487
Schistosoma mansoni lamin 0.0027 0.0503 0.0226
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1263 0.1263
Schistosoma mansoni importin beta-1 0.0028 0.0541 0.0266
Echinococcus multilocularis lamin dm0 0.0027 0.0503 0.0487
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0283 0.5
Brugia malayi RNA, U transporter 1 0.0079 0.2344 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0503 0.1916
Entamoeba histolytica hypothetical protein 0.0023 0.0357 1
Echinococcus multilocularis snurportin 1 0.0298 1 1
Onchocerca volvulus 0.0027 0.0503 0.5
Mycobacterium ulcerans hypothetical protein 0.0185 0.6037 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0486 0.0486
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0283 0.095
Mycobacterium leprae Conserved hypothetical protein 0.0185 0.6037 0.5
Echinococcus multilocularis lamin 0.0027 0.0503 0.0487
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0503 0.0503
Brugia malayi Importin beta-1 subunit 0.0028 0.0541 0.2084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1263 0.1248
Echinococcus granulosus importin subunit beta 1 0.0028 0.0541 0.0525
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0067 0.0067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1263 0.1008
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0357 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1263 0.1248
Schistosoma mansoni lamin 0.0027 0.0503 0.0226
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1263 0.1008
Plasmodium falciparum importin beta, putative 0.0028 0.0541 1
Schistosoma mansoni hypothetical protein 0.0298 1 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0283 0.0267
Mycobacterium tuberculosis Conserved hypothetical protein 0.0185 0.6037 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1263 0.5253
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0357 1
Echinococcus granulosus lamin 0.0027 0.0503 0.0487
Echinococcus granulosus intermediate filament protein 0.0027 0.0503 0.0487
Plasmodium vivax importin-beta 2, putative 0.0028 0.0541 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0357 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0541 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0503 0.0503
Loa Loa (eye worm) hypothetical protein 0.0028 0.0541 0.0541
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0013 0.0017 0.0017
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0541 0.0525
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0541 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1263 0.1248
Echinococcus multilocularis musashi 0.0027 0.0503 0.0487
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0357 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0503 0.0503
Schistosoma mansoni intermediate filament proteins 0.0027 0.0503 0.0226
Leishmania major importin beta-1 subunit, putative 0.0023 0.0357 1
Brugia malayi intermediate filament protein 0.0027 0.0503 0.1916

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.3 nM Binding affinity to dopamine D1 receptor ChEMBL. 20061148
Ki (binding) > 10000 nM Binding affinity to dopamine D2 receptor ChEMBL. 20061148

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.