Detailed information for compound 274152

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.494 | Formula: C23H28N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(=O)N(c1ccc2c(c1)cn[nH]2)C1CCN(CC1)CCc1ccccc1
  • InChi: 1S/C23H28N4O2/c1-29-17-23(28)27(21-7-8-22-19(15-21)16-24-25-22)20-10-13-26(14-11-20)12-9-18-5-3-2-4-6-18/h2-8,15-16,20H,9-14,17H2,1H3,(H,24,25)
  • InChiKey: OEPCYSBDYHSJHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) dihydrofolate reductase 0.1265 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0903 0.7097 0.7097
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1265 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0267 0.0267
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1265 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0484 0.3737 0.5
Schistosoma mansoni dihydrofolate reductase 0.1265 1 1
Schistosoma mansoni glutaminase 0.0304 0.2299 0.2299
Brugia malayi MH2 domain containing protein 0.0133 0.0925 0.0925
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0484 0.3737 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0163 0.0163
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.0925 0.0925
Echinococcus multilocularis geminin 0.0189 0.1372 0.1372
Schistosoma mansoni hypothetical protein 0.0038 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.0189 0.1372 0.1372
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0304 0.0304
Loa Loa (eye worm) glutaminase 2 0.0304 0.2299 0.2299
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0484 0.3737 0.5
Echinococcus multilocularis dihydrofolate reductase 0.1265 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0304 0.0304
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0304 0.0304
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.0925 0.0925
Brugia malayi glutaminase DH11.1 0.0304 0.2299 0.2299
Schistosoma mansoni hypothetical protein 0.0189 0.1372 0.1372
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0484 0.3737 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0038 0.0163 0.0163
Echinococcus granulosus dihydrofolate reductase 0.1265 1 1
Loa Loa (eye worm) glutaminase 0.0304 0.2299 0.2299
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0267 0.0267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0056 0.0304 0.0304
Trichomonas vaginalis glutaminase, putative 0.0304 0.2299 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1265 1 0.5
Brugia malayi Dihydrofolate reductase 0.1265 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0267 0.0267
Chlamydia trachomatis dihydrofolate reductase 0.1265 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0267 0.0267
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0484 0.3737 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0484 0.3737 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0267 0.0267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0267 0.0267
Echinococcus granulosus geminin 0.0189 0.1372 0.1372
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0267 0.0267

Activities

Activity type Activity value Assay description Source Reference
Analgesia (functional) = 10 % Percentage analgesia of determined by mouse hot plate assay (5 mg/kg) ChEMBL. 2563773
Analgesia (functional) = 10 % Percentage analgesia of determined by mouse hot plate assay (5 mg/kg) ChEMBL. 2563773
Analgesia (functional) = 19 % Percentage analgesia determined by mouse hot plate assay (1 mg/kg) ChEMBL. 2563773
Analgesia (functional) = 19 % Percentage analgesia determined by mouse hot plate assay (1 mg/kg) ChEMBL. 2563773
Ki (binding) nM The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; ND is not determined ChEMBL. 2563773
Ki (binding) 0 nM The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; ND is not determined ChEMBL. 2563773
Reversal (functional) 0 % Tested in rabbit for percentage of respirations per minute after treatment with compound or morphine when compared to control; No= absolutely no % change ChEMBL. 2563773
Reversal (functional) 0 % Percentage analgesia after treatment with compound or morphine in rabbit ChEMBL. 2563773
Reversal type (functional) = 0 Ability of compound for reversal of morphine and analgesia was determined; 0= no reversal observed. ChEMBL. 2563773

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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