Detailed information for compound 173282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.497 | Formula: C25H26N4O7
  • H donors: 4 H acceptors: 7 LogP: 0.82 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
  • InChi: 1S/C25H26N4O7/c1-14(30)12-29(13-16-3-8-20-19(11-16)24(34)27-15(2)26-20)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,11,21H,9-10,12-13H2,1-2H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t21-/m0/s1
  • InChiKey: DGXVTJUIIXAVRK-NRFANRHFSA-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
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.3679 0.6142 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0113 0.002 0.002
Loa Loa (eye worm) PHD-finger family protein 0.0188 0.0149 0.2111
Loa Loa (eye worm) bromodomain containing protein 0.0124 0.0038 0.0299
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0238 0.0235 0.4326
Loa Loa (eye worm) hypothetical protein 0.0254 0.0262 0.3972
Brugia malayi Bromodomain containing protein 0.0504 0.069 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0238 0.0235 0.4326
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0113 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0277 0.0301 0.4598
Echinococcus granulosus zinc finger protein 0.0136 0.006 0.0806
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0113 0.002 0.002
Schistosoma mansoni bromodomain containing protein 0.0426 0.0557 0.0557
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0149 0.0082 0.1258
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.5926 1 1
Schistosoma mansoni zinc finger protein 0.0136 0.006 0.006
Schistosoma mansoni hypothetical protein 0.0137 0.0061 0.0061
Trypanosoma cruzi ISWI complex protein 0.0101 0 0.5
Leishmania major hypothetical protein, conserved 0.0101 0 0.5
Echinococcus multilocularis zinc finger protein 0.0136 0.006 0.0806
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0149 0.0082 0.0082
Trypanosoma cruzi ISWI complex protein 0.0101 0 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.5926 1 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.0322 0.4954
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0402 0.0516 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0402 0.0516 1
Trypanosoma brucei ISWI complex protein 0.0101 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0469 0.063 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0113 0.002 0.002
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.5926 1 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.5926 1 1
Brugia malayi Bromodomain containing protein 0.026 0.0273 0.2673
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.5926 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.5926 1 1
Toxoplasma gondii cathepsin CPC1 0.5926 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0149 0.0082 0.1258

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 Inhibition of thymidylate synthase ChEMBL. 20153089
IC50 (functional) = 1.2 uM Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cells ChEMBL. 2231606
IC50 (functional) = 1.2 uM Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cells ChEMBL. 2231606
IC50 (binding) = 25 uM Concentration required for in vitro inhibition of thymidylate synthase ChEMBL. 2231606
IC50 (binding) = 25 uM Concentration required for in vitro inhibition of thymidylate synthase ChEMBL. 2231606

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2231606

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

2 literature references were collected for this gene.

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