Detailed information for compound 352312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.592 | Formula: C29H33N3O
  • H donors: 2 H acceptors: 1 LogP: 6.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1Nc1ccccc1)NCCCN1CCC2(CC1)CCc1c2cccc1
  • InChi: 1S/C29H33N3O/c33-28(25-12-5-7-14-27(25)31-24-10-2-1-3-11-24)30-19-8-20-32-21-17-29(18-22-32)16-15-23-9-4-6-13-26(23)29/h1-7,9-14,31H,8,15-22H2,(H,30,33)
  • InChiKey: GYIOPDAUMLTGFK-UHFFFAOYSA-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 opiate receptor-like 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3786 0.3026 0.3453
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0214 0.0015 0.5
Brugia malayi hypothetical protein 0.5035 0.4079 0.4649
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0303 0.009 0.0099
Brugia malayi thymidylate synthase 1.0584 0.8757 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.2059 1 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0214 0.0015 0.0015
Mycobacterium ulcerans thymidylate synthase 1.0584 0.8757 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.2059 1 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0214 0.0015 0.0013
Echinococcus multilocularis dihydrofolate reductase 0.3786 0.3026 0.3445
Leishmania major folylpolyglutamate synthetase 0.0214 0.0015 0.0012
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1372 0.0991 0.1117
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 1.0584 0.8757 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0303 0.009 0.0086
Trichomonas vaginalis conserved hypothetical protein 0.5035 0.4079 1
Onchocerca volvulus 0.0241 0.0038 0.0027
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.2059 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3786 0.3026 0.3445
Echinococcus granulosus dihydrofolate reductase 0.3786 0.3026 0.3445
Schistosoma mansoni dihydrofolate reductase 0.3786 0.3026 0.3445
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1372 0.0991 0.1117
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1372 0.0991 1
Loa Loa (eye worm) thymidylate synthase 1.0584 0.8757 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.5035 0.4079 0.407
Mycobacterium tuberculosis Hypothetical protein 0.5035 0.4079 0.4656
Onchocerca volvulus 0.0303 0.009 0.0086
Brugia malayi Dihydrofolate reductase 0.3786 0.3026 0.3445
Chlamydia trachomatis dihydrofolate reductase 0.3786 0.3026 0.5
Brugia malayi dihydrofolate reductase family protein 0.3786 0.3026 0.3445
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 1.0584 0.8757 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3786 0.3026 0.3445
Echinococcus granulosus thymidylate synthase 1.0584 0.8757 1
Loa Loa (eye worm) dihydrofolate reductase 0.3786 0.3026 0.3445
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.2059 1 1
Onchocerca volvulus 1.0584 0.8757 1
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0303 0.009 0.0086
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.2059 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 1.0584 0.8757 1
Echinococcus multilocularis thymidylate synthase 1.0584 0.8757 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 nM Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells ChEMBL. 16451050
IC50 (binding) = 230 nM Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells ChEMBL. 16451050

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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