Detailed information for compound 183415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.588 | Formula: C29H32N4O5
  • H donors: 1 H acceptors: 4 LogP: 2.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCCC1CCCN(C1)C
  • InChi: 1S/C29H32N4O5/c1-3-29(36)23-13-25-26-21(16-33(25)27(34)22(23)17-37-28(29)35)20(19-8-4-5-9-24(19)31-26)14-30-38-12-10-18-7-6-11-32(2)15-18/h4-5,8-9,13-14,18,36H,3,6-7,10-12,15-17H2,1-2H3/b30-14+/t18?,29-/m0/s1
  • InChiKey: XQGJJVUDKQCQFI-LNDZLVLISA-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
Echinococcus multilocularis plexin a4 0.0596 0.4573 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.1103 0.2412
Schistosoma mansoni plexin 0.0502 0.3713 1
Echinococcus granulosus semaphorin 1A 0.0215 0.1103 0.1103
Loa Loa (eye worm) sema domain-containing protein 0.0215 0.1103 0.2412
Echinococcus granulosus plexin a4 0.0596 0.4573 0.4573
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0094 0 0.5
Schistosoma mansoni plexin 0.0286 0.175 0.4713
Brugia malayi hypothetical protein 0.0215 0.1103 0.2412
Loa Loa (eye worm) hypothetical protein 0.0215 0.1103 0.2412
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0094 0 0.5
Schistosoma mansoni semaphorin 5-related 0.0215 0.1103 0.297
Loa Loa (eye worm) hypothetical protein 0.0215 0.1103 0.2412
Brugia malayi Sema domain containing protein 0.0215 0.1103 0.2412
Schistosoma mansoni hypothetical protein 0.0286 0.175 0.4713
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Brugia malayi plexin A 0.0596 0.4573 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0247 0.139 0.304
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0247 0.139 0.304
Schistosoma mansoni hypothetical protein 0.0215 0.1103 0.297
Onchocerca volvulus 0.0215 0.1103 0.1849
Echinococcus multilocularis semaphorin 5B 0.0215 0.1103 0.2412
Loa Loa (eye worm) hypothetical protein 0.0286 0.175 0.3827
Brugia malayi hypothetical protein 0.0215 0.1103 0.2412
Brugia malayi Sema domain containing protein 0.0215 0.1103 0.2412
Loa Loa (eye worm) hypothetical protein 0.0215 0.1103 0.2412
Brugia malayi Plexin repeat family protein 0.0502 0.3713 0.8119
Loa Loa (eye worm) hypothetical protein 0.0215 0.1103 0.2412
Schistosoma mansoni hypothetical protein 0.0215 0.1103 0.297
Loa Loa (eye worm) hypothetical protein 0.0502 0.3713 0.8119
Echinococcus granulosus semaphorin 5B 0.0215 0.1103 0.1103
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0094 0 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0215 0.1103 0.2412
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0195 0.0916 0.1266
Entamoeba histolytica protein kinase domain containing protein 0.0128 0.0306 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0094 0 0.5
Onchocerca volvulus 0.0502 0.3713 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1103 0.2412
Entamoeba histolytica tyrosin kinase, putative 0.0128 0.0306 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0094 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0094 0 0.5
Loa Loa (eye worm) plexin A 0.0596 0.4573 1
Echinococcus multilocularis hypothetical protein 0.0215 0.1103 0.2412

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.1 uM Cytotoxicity against human non-small-cell lung carcinoma cell line H460 (NSCLC-H460) ChEMBL. 11563925

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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