Detailed information for compound 372268

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.566 | Formula: C29H30FN3O2
  • H donors: 1 H acceptors: 2 LogP: 4.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(C1)Cc1ccc2c(c1)CC[C@@H](C2)N(C(=O)c1ccc(cc1)c1ccc(cc1)F)C
  • InChi: 1S/C29H30FN3O2/c1-32(29(35)23-6-4-21(5-7-23)22-8-11-26(30)12-9-22)27-13-10-24-16-20(2-3-25(24)17-27)18-33-15-14-31-28(34)19-33/h2-9,11-12,16,27H,10,13-15,17-19H2,1H3,(H,31,34)/t27-/m0/s1
  • InChiKey: ISKBVCXTQANZNE-MHZLTWQESA-N  

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 melanin-concentrating hormone receptor 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei pteridine reductase 1 0.0188 0.0718 0.0973
Loa Loa (eye worm) dihydrofolate reductase 0.2382 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065
Echinococcus multilocularis dihydrofolate reductase 0.2382 1 1
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0063 0.0092
Brugia malayi thymidylate synthase 0.0537 0.2196 0.1895
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0537 0.2196 0.1895
Leishmania major pteridine reductase 1 0.019 0.0729 0.0988
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1626 0.6803 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065
Brugia malayi Dihydrofolate reductase 0.2382 1 1
Onchocerca volvulus 0.0537 0.2196 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0255 0.1005 0.1477
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1626 0.6803 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1626 0.6803 1
Trichomonas vaginalis conserved hypothetical protein 0.0255 0.1005 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0106 0.0371 0.0065
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065
Echinococcus granulosus thymidylate synthase 0.0537 0.2196 0.1948
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1626 0.6803 1
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0063 0.0092
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1626 0.6803 1
Trichomonas vaginalis conserved hypothetical protein 0.0106 0.0371 0.3273
Chlamydia trachomatis dihydrofolate reductase 0.2382 1 0.5
Trypanosoma cruzi hexose transporter 0.0033 0.0063 0.0092
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1626 0.6803 1
Echinococcus multilocularis thymidylate synthase 0.0537 0.2196 0.1948
Loa Loa (eye worm) thymidylate synthase 0.0537 0.2196 0.1895
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2382 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0537 0.2196 0.1324
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2382 1 1
Schistosoma mansoni dihydrofolate reductase 0.2382 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2382 1 1
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0063 0.0092
Brugia malayi hypothetical protein 0.0255 0.1005 0.0658
Echinococcus granulosus dihydrofolate reductase 0.2382 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0106 0.0371 0.0065

Activities

Activity type Activity value Assay description Source Reference
IC25 (binding) = 7.6 uM Inhibition of binding to hERG ChEMBL. 17107791
IC25 (binding) = 7.6 uM Inhibition of binding to hERG ChEMBL. 17107791
IC50 (binding) > 100 uM Inhibition of binding to serotonin receptor 5HT2C ChEMBL. 17107791
IC50 (binding) > 100 uM Inhibition of binding to serotonin receptor 5HT2C ChEMBL. 17107791
Ki (functional) = 145 nM Functional antagonism of MCH-R1 expressed in HEK293 cells ChEMBL. 17107791
Ki (functional) = 145 nM Functional antagonism of MCH-R1 expressed in HEK293 cells ChEMBL. 17107791

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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