Detailed information for compound 104408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.423 | Formula: C12H21N4O4PS2
  • H donors: 3 H acceptors: 6 LogP: -0.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(CP(=O)(O)O)Cn1cncn1)CCC1(C)SCCS1
  • InChi: 1S/C12H21N4O4PS2/c1-12(22-4-5-23-12)3-2-11(17)15-10(7-21(18,19)20)6-16-9-13-8-14-16/h8-10H,2-7H2,1H3,(H,15,17)(H2,18,19,20)
  • InChiKey: ODXSTNIZJNXYRL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cryptococcus neoformans var. neoformans B-3501A Imidazoleglycerol-phosphate dehydratase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Imidazole glycerol phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Candida albicans Imidazole glycerol phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB Get druggable targets OG5_129258 All targets in OG5_129258
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Nanchung homolog Imidazoleglycerol-phosphate dehydratase   202 aa 162 aa 19.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis conserved hypothetical protein 0.0743 0.6052 1
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.0683 0.5163 0.5
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0337 0 0.5
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.0683 0.5163 0.5
Loa Loa (eye worm) hypothetical protein 0.0911 0.8568 0.5
Echinococcus granulosus hypothetical protein 0.079 0.6758 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0452 0.1724 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
IC50 (binding) = 0.8 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) 0 uM Binding affinity of the compound towards imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans; Not measured ChEMBL. 10450980
Kis (binding) 0 uM Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD); Not measured ChEMBL. 10450980

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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