Detailed information for compound 59228

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.778 | Formula: C32H51N5O5
  • H donors: 5 H acceptors: 5 LogP: 5.32 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H]([C@@H](CCCC(C)C)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C
  • InChi: 1S/C32H51N5O5/c1-21(2)12-11-15-28(38)25(16-22(3)4)35-30(40)27(18-24-19-33-20-34-24)36-29(39)26(17-23-13-9-8-10-14-23)37-31(41)42-32(5,6)7/h8-10,13-14,19-22,25-28,38H,11-12,15-18H2,1-7H3,(H,33,34)(H,35,40)(H,36,39)(H,37,41)/t25-,26?,27?,28-/m1/s1
  • InChiKey: WYTJYTNQWLQXNY-BDKHIZHFSA-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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0253 0.0203 0.2209
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0253 0.0203 0.3347
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0937 0.0921 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.0775
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0937 0.0921 1
Entamoeba histolytica hypothetical protein 0.0937 0.0921 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0937 0.0921 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0253 0.0203 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.2706 0.2778 0.5
Toxoplasma gondii PAN domain-containing protein 0.0638 0.0608 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.9588 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0195 0.0143 0.1554
Mycobacterium ulcerans thymidine phosphorylase 0.9588 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0253 0.0203 0.2209
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0937 0.0921 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0937 0.0921 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0253 0.0203 0.2209
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0253 0.0203 0.2209
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0253 0.0203 0.5
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0253 0.0203 0.0203
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0937 0.0921 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0937 0.0921 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0253 0.0203 0.5
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0253 0.0203 0.2209
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0121 0.1309
Loa Loa (eye worm) phosphatidylinositol 3 0.0937 0.0921 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0937 0.0921 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0937 0.0921 0.0921
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0253 0.0203 0.0775
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0937 0.0921 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0253 0.0203 0.2209
Loa Loa (eye worm) hypothetical protein 0.0684 0.0656 0.7119
Loa Loa (eye worm) hypothetical protein 0.0253 0.0203 0.2209
Toxoplasma gondii PAN domain-containing protein 0.0638 0.0608 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0937 0.0921 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0253 0.0203 0.0203
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0253 0.0203 0.3347
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0879 0.0861 0.916
Echinococcus multilocularis thymidine phosphorylase 0.9588 1 1
Echinococcus multilocularis Zinc finger, PHD finger 0.0253 0.0203 0.0203
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.0775
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0937 0.0921 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0253 0.0203 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0253 0.0203 0.2209
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0121 0.1309
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0253 0.0203 0.2209
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0253 0.0203 0.0203
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0937 0.0921 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0253 0.0203 0.2209
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0253 0.0203 0.0203
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0253 0.0203 0.2209
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0937 0.0921 0.0921
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0253 0.0203 0.0203

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 uM Inhibition of human renal renin at the pH optimum 6.0. ChEMBL. 3305946
Inhibition (binding) = 97 % Inhibition of human renal renin at the concentration of 10e-5 M. ChEMBL. 3305946

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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