Detailed information for compound 949342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.533 | Formula: C24H29N7O
  • H donors: 3 H acceptors: 5 LogP: 3.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](Nc1nc(NCc2cccc(c2)c2cccnc2)c2c(n1)n(cn2)C(C)C)CO
  • InChi: 1S/C24H29N7O/c1-4-20(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-12-17-7-5-8-18(11-17)19-9-6-10-25-13-19/h5-11,13,15-16,20,32H,4,12,14H2,1-3H3,(H2,26,28,29,30)/t20-/m1/s1
  • InChiKey: ZWUPUXULZQIENS-HXUWFJFHSA-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 granulosus dUTP pyrophosphatase 0.0146 0.2998 0.1083
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0146 0.2998 0.1083
Entamoeba histolytica hypothetical protein 0.0146 0.2998 1
Echinococcus granulosus acetylcholinesterase 0.0272 0.7086 1
Loa Loa (eye worm) carboxylesterase 0.0272 0.7086 0.5838
Loa Loa (eye worm) acetylcholinesterase 1 0.0272 0.7086 0.5838
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0146 0.2998 0.5
Schistosoma mansoni thyroid hormone receptor 0.0141 0.2842 0.0744
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0272 0.7086 1
Brugia malayi Carboxylesterase family protein 0.0272 0.7086 0.5838
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0146 0.2998 0.5
Schistosoma mansoni thyroid hormone receptor 0.0141 0.2842 0.0744
Loa Loa (eye worm) hypothetical protein 0.0272 0.7086 0.5838
Leishmania major C-8 sterol isomerase-like protein 0.0362 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0314 0.8443 0.7752
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0314 0.8443 0.8443
Echinococcus multilocularis carboxylesterase 5A 0.0272 0.7086 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0362 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.3621 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0362 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0146 0.2998 1
Entamoeba histolytica hypothetical protein 0.0146 0.2998 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0146 0.2998 0.5
Loa Loa (eye worm) hypothetical protein 0.0185 0.4257 0.1799
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0146 0.2998 1
Leishmania major mitochondrial DNA polymerase beta 0.0314 0.8443 0.7752
Loa Loa (eye worm) hypothetical protein 0.0362 1 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0146 0.2998 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0146 0.2998 1
Brugia malayi Carboxylesterase family protein 0.0272 0.7086 0.5838
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0146 0.2998 1
Echinococcus multilocularis dUTP pyrophosphatase 0.0146 0.2998 0.1083
Loa Loa (eye worm) hypothetical protein 0.0272 0.7086 0.5838
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0146 0.2998 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0314 0.8443 0.8443
Echinococcus multilocularis acetylcholinesterase 0.0272 0.7086 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0146 0.2998 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0146 0.2998 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.3076 0.3076
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0146 0.2998 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0141 0.2842 0.0744
Echinococcus multilocularis acetylcholinesterase 0.0272 0.7086 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0146 0.2998 1
Mycobacterium ulcerans hypothetical protein 0.0165 0.3621 0.5
Echinococcus granulosus acetylcholinesterase 0.0272 0.7086 1
Echinococcus granulosus carboxylesterase 5A 0.0272 0.7086 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 5.2 uM Antiproliferative activity against HEK293 cells assessed as survival after 48 hrs by MTS reduction assay ChEMBL. 18698753
IC50 (functional) = 7.4 uM Antiproliferative activity against human SH-SY5Y cells assessed as survival after 48 hrs by MTS reduction assay ChEMBL. 18698753

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18698753

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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