Detailed information for compound 107014

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.53 | Formula: C27H29FN2O
  • H donors: 1 H acceptors: 1 LogP: 5.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(CCCN1CC[C@H]2[C@@H](C1)c1ccccc1N2c1ccccc1)O
  • InChi: 1S/C27H29FN2O/c28-21-14-12-20(13-15-21)27(31)11-6-17-29-18-16-26-24(19-29)23-9-4-5-10-25(23)30(26)22-7-2-1-3-8-22/h1-5,7-10,12-15,24,26-27,31H,6,11,16-19H2/t24-,26-,27?/m0/s1
  • InChiKey: YYTDSKXSYPHJOS-OGUPFJCYSA-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 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 ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major cathepsin L-like protease 0.019 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Onchocerca volvulus 0.019 1 1
Echinococcus granulosus cathepsin l1 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.5061 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.5061 0.5061
Trypanosoma cruzi cruzipain precursor, putative 0.019 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0098 0.2757 0.2757
Brugia malayi Cathepsin L-like precursor 0.019 1 1
Brugia malayi Cathepsin L-like precursor 0.019 1 1
Plasmodium vivax vivapain-2 0.019 1 1
Loa Loa (eye worm) cysteine protease 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.019 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.019 1 1
Onchocerca volvulus 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Leishmania major cysteine peptidase A (CPA) 0.019 1 0.5
Entamoeba histolytica cysteine proteinase, putative 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.5061 0.5061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Entamoeba histolytica cysteine proteinase, putative 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.019 1 1
Leishmania major cathepsin L-like protease 0.019 1 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.019 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Onchocerca volvulus 0.019 1 1
Leishmania major cathepsin L-like protease 0.019 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.5061 0.5061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0127 0.5061 0.3182
Leishmania major cathepsin L-like protease 0.019 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.019 1 1
Entamoeba histolytica cysteine protease, putative 0.019 1 1
Brugia malayi Cathepsin L-like precursor 0.019 1 1
Echinococcus multilocularis cysteine protease 0.019 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0098 0.2757 0.2757
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0098 0.2757 0.2757
Echinococcus multilocularis cathepsin l cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Loa Loa (eye worm) fibroinase 0.019 1 1
Leishmania major cathepsin L-like protease 0.019 1 0.5
Leishmania major cathepsin L-like protease 0.019 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.019 1 1
Brugia malayi Papain family cysteine protease containing protein 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Onchocerca volvulus 0.019 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.019 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.019 1 1
Onchocerca volvulus 0.019 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0098 0.2757 0.2757
Trypanosoma cruzi cysteine peptidase, putative 0.019 1 1
Leishmania major cathepsin L-like protease 0.019 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Plasmodium vivax vivapain-1 0.0098 0.2757 0.2757
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.019 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0127 0.5061 0.5061
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Plasmodium vivax unspecified product 0.0098 0.2757 0.2757
Echinococcus multilocularis cathepsin L cysteine protease 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Onchocerca volvulus 0.019 1 1
Brugia malayi Cathepsin L-like precursor 0.019 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0098 0.2757 0.2757
Brugia malayi Cathepsin L-like precursor 0.0127 0.5061 0.5061
Brugia malayi Cathepsin L-like cysteine proteinase 0.0127 0.5061 0.5061
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.5061 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.019 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.019 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.019 1 1
Brugia malayi Cathepsin L-like precursor 0.019 1 1
Loa Loa (eye worm) ctsf protein 0.019 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.019 1 1
Leishmania major cathepsin L-like protease 0.019 1 0.5
Onchocerca volvulus Cathepsin L homolog 0.019 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0098 0.2757 0.2757
Schistosoma mansoni cathepsin F (C01 family) 0.019 1 1
Toxoplasma gondii cathepsin CPL 0.019 1 0.5
Brugia malayi cathepsin L-like precursor 0.0127 0.5061 0.5061
Echinococcus granulosus cathepsin l1 0.0127 0.5061 0.3182
Brugia malayi Papain family cysteine protease containing protein 0.0098 0.2757 0.2757
Onchocerca volvulus Cathepsin L homolog 0.019 1 1
Trypanosoma cruzi cysteine protease, putative 0.0098 0.2757 0.2757
Loa Loa (eye worm) papain family cysteine protease containing protein 0.019 1 1
Echinococcus multilocularis cysteine protease 0.019 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Plasmodium vivax vivapain-3 0.0098 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Plasmodium vivax vivapain-2 0.019 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0098 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.019 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.019 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0127 0.5061 0.5061
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0098 0.2757 0.2757
Onchocerca volvulus 0.019 1 1
Onchocerca volvulus Cathepsin F homolog 0.019 1 1
Brugia malayi Cathepsin L-like precursor 0.0127 0.5061 0.5061

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 32 mg kg-1 Inhibition of d-amphetamine induced stereotypy in rats; i.p. treatment 1 hr before amphetamine. ChEMBL. 2876102
ED50 (functional) > 32 mg kg-1 Inhibition of d-amphetamine induced stereotypy in rats; i.p. treatment 5 hr before amphetamine. ChEMBL. 2876102
IC50 (binding) = 140 nM Affinity for Dopamine receptors in the rat striatum using [3H]-spiroperidol displacement. ChEMBL. 2876102
IC50 (binding) = 140 nM Affinity for Dopamine receptors in the rat striatum using [3H]-spiroperidol displacement. ChEMBL. 2876102

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.

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