Detailed information for compound 917558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 618.577 | Formula: C30H31N6O7P
  • H donors: 2 H acceptors: 6 LogP: 1.63 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=c1cnn(c(=O)[nH]1)Cc1nnn(c1)C[C@@H]([C@@H](P(=O)(OCc1ccccc1)OCc1ccccc1)O)OCc1ccccc1
  • InChi: 1S/C30H31N6O7P/c37-28-16-31-36(30(39)32-28)18-26-17-35(34-33-26)19-27(41-20-23-10-4-1-5-11-23)29(38)44(40,42-21-24-12-6-2-7-13-24)43-22-25-14-8-3-9-15-25/h1-17,27,29,38H,18-22H2,(H,32,37,39)/t27-,29+/m0/s1
  • InChiKey: UMEQPHOHHWQLRA-LMSSTIIKSA-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
Loa Loa (eye worm) TK protein kinase 0.0257 0.0368 0.0368
Echinococcus granulosus Nicastrin 0.0111 0.0141 0.0141
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0228 0.0324 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0228 0.0324 0.076
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0228 0.0324 0.076
Brugia malayi Presenilin spe-4 0.008 0.0092 0.0092
Echinococcus multilocularis Nicastrin 0.0111 0.0141 0.0141
Trypanosoma cruzi Aph-1 protein, putative 0.2504 0.3877 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.6426 1 1
Brugia malayi hypothetical protein 0.008 0.0092 0.0092
Brugia malayi hypothetical protein 0.0111 0.0141 0.0141
Brugia malayi Presenilin-like protein At2g29900 0.008 0.0092 0.0092
Brugia malayi gamma-secretase subunit pen-2 0.0214 0.0302 0.0302
Trypanosoma cruzi Aph-1 protein, putative 0.2504 0.3877 1
Brugia malayi Presenilin spe-4 0.008 0.0092 0.0092
Entamoeba histolytica presenilin 1 peptidase, putative 0.0228 0.0324 1
Brugia malayi hypothetical protein 0.0111 0.0141 0.0141
Loa Loa (eye worm) hypothetical protein 0.0111 0.0141 0.0141
Echinococcus multilocularis nicalin 0.0041 0.0031 0.0031
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0064 0.0068 0.0096
Echinococcus granulosus tyrosine protein kinase 0.0257 0.0368 0.0368
Toxoplasma gondii hypothetical protein 0.008 0.0092 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0228 0.0324 1
Echinococcus granulosus nicalin 0.0041 0.0031 0.0031
Schistosoma mansoni hypothetical protein 0.0111 0.0141 0.0141
Brugia malayi hypothetical protein 0.008 0.0092 0.0092
Trypanosoma brucei Aph-1 protein, putative 0.2504 0.3877 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.6426 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.0364 0.0364
Brugia malayi Protein kinase domain containing protein 0.0257 0.0368 0.0368
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0228 0.0324 0.076
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0214 0.0302 0.0302
Echinococcus granulosus presenilin enhancer 2 0.0214 0.0302 0.0302
Echinococcus multilocularis presenilin 0.0228 0.0324 0.0324
Schistosoma mansoni gamma-secretase subunit aph-1 0.6426 1 1
Echinococcus granulosus gamma secretase subunit aph 1 0.6426 1 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0228 0.0324 0.0324
Brugia malayi hypothetical protein 0.008 0.0092 0.0092
Loa Loa (eye worm) presenilin spe-4 0.008 0.0092 0.0092
Echinococcus multilocularis presenilin enhancer 2 0.0214 0.0302 0.0302
Echinococcus multilocularis tyrosine protein kinase 0.0257 0.0368 0.0368
Echinococcus multilocularis Nicastrin 0.0111 0.0141 0.0141
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0228 0.0324 1
Brugia malayi Presenilin family protein 0.0228 0.0324 0.0324
Echinococcus granulosus presenilin 0.0228 0.0324 0.0324
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0228 0.0324 1
Brugia malayi Presenilin spe-4 0.008 0.0092 0.0092

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 71 uM Cytostatic activity against mouse L1210 cells assessed as inhibition of proliferation after 48 hrs by Coulter cell counting method ChEMBL. 24906510
IC50 (functional) = 81 uM Cytostatic activity against human CEM cells assessed as inhibition of proliferation after 72 hrs by Coulter cell counting method ChEMBL. 24906510

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

No literature references available for this target.

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