Detailed information for compound 926574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.511 | Formula: C23H32N2O5
  • H donors: 2 H acceptors: 2 LogP: 5.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/1\C=C/C(=N\O)/c2c1c(OC)c(cc2OC)[C@H](CC=C(C)C)OCCC(C)C
  • InChi: 1S/C23H32N2O5/c1-14(2)7-10-19(30-12-11-15(3)4)16-13-20(28-5)21-17(24-26)8-9-18(25-27)22(21)23(16)29-6/h7-9,13,15,19,26-27H,10-12H2,1-6H3/b24-17+,25-18+/t19-/m0/s1
  • InChiKey: CKZRQKQMASLJKO-KWPRHPNPSA-N  

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
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1289 0.3451 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0197 0.0015 0.0273
Chlamydia trachomatis dihydrofolate reductase 0.3371 1 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.0192 0 0.5
Loa Loa (eye worm) alpha-L-fucosidase 0.083 0.2007 0.1746
Trichomonas vaginalis glucosylceramidase, putative 0.0202 0.0032 0.06
Trichomonas vaginalis glucosylceramidase, putative 0.0202 0.0032 0.06
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1289 0.3451 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0292 0.0316 0.584
Loa Loa (eye worm) dihydrofolate reductase 0.3371 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0292 0.0316 0.584
Trichomonas vaginalis glucosylceramidase, putative 0.0292 0.0316 0.584
Mycobacterium ulcerans alpha-L-fucosidase 0.1372 0.3713 0.3704
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3371 1 1
Brugia malayi Dihydrofolate reductase 0.3371 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1289 0.3451 0.5
Echinococcus multilocularis dihydrofolate reductase 0.3371 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1289 0.3451 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1289 0.3451 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0292 0.0316 0.584
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3371 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3371 1 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0364 0.0542 1
Schistosoma mansoni dihydrofolate reductase 0.3371 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0292 0.0316 0.584
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0364 0.0542 1
Trichomonas vaginalis glucosylceramidase, putative 0.0292 0.0316 0.584
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.0015 0.0273
Brugia malayi Alpha-L-fucosidase family protein 0.083 0.2007 0.1746
Echinococcus granulosus dihydrofolate reductase 0.3371 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1289 0.3451 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0197 0.0015 0.0273

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.6 uM Cytotoxicity against human MCF7 cells by MTT assay ChEMBL. 25127868
IC50 (functional) = 30.8 uM Cytotoxicity against human DU145 cells by MTT assay ChEMBL. 25127868

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25127868

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

No literature references available for this target.

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