Detailed information for compound 106921

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.176 | Formula: C7H13N4O4P
  • H donors: 3 H acceptors: 6 LogP: -2.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(CP(=O)(O)O)Cn1cncn1
  • InChi: 1S/C7H13N4O4P/c1-6(12)10-7(3-16(13,14)15)2-11-5-8-4-9-11/h4-5,7H,2-3H2,1H3,(H,10,12)(H2,13,14,15)
  • InChiKey: GULPISDWHKHTCH-UHFFFAOYSA-N  

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
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 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 ulcerans imidazoleglycerol-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

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
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.113 0.1338
Trypanosoma cruzi hypothetical protein, conserved 0.0246 0.2574 0.6495
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.0942 0.1116
Trypanosoma brucei hypothetical protein, conserved 0.0246 0.2574 0.6495
Echinococcus granulosus neuropeptide receptor A26 0.0541 0.6527 0.6527
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.113 0.1338
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.0942 0.1116
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.0942 0.1116
Leishmania major mitochondrial DNA polymerase beta 0.035 0.3963 1
Mycobacterium tuberculosis Probable reductase 0.0125 0.0942 0.1116
Brugia malayi hypothetical protein 0.0175 0.1615 1
Toxoplasma gondii hypothetical protein 0.0056 0.0022 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0184 0.1739 0.206
Plasmodium vivax glutathione reductase, putative 0.0055 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.035 0.3963 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.113 0.1338
Trypanosoma brucei mitochondrial DNA polymerase beta 0.035 0.3963 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0165 0.1488 0.3755
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.004 0.0247
Onchocerca volvulus 0.0175 0.1615 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0541 0.6527 0.6527
Loa Loa (eye worm) hypothetical protein 0.0058 0.004 0.0247
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.007 0.0176
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0165 0.1488 0.3755
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.004 0.0247
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.0683 0.8443 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0165 0.1488 0.3755
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.113 0.0657
Plasmodium vivax thioredoxin reductase, putative 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.1615 1
Plasmodium falciparum thioredoxin reductase 0.0055 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.004 0.0247
Schistosoma mansoni microtubule-associated protein tau 0.0799 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.0942 0.1116
Echinococcus multilocularis microtubule associated protein 2 0.0799 1 1
Echinococcus granulosus neuropeptide s receptor 0.0541 0.6527 0.6527
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.0683 0.8443 1
Echinococcus multilocularis neuropeptide s receptor 0.0541 0.6527 0.6527
Leishmania major hypothetical protein, conserved 0.0246 0.2574 0.6495
Plasmodium falciparum glutathione reductase 0.0055 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.0942 0.1116
Trypanosoma cruzi hypothetical protein, conserved 0.0246 0.2574 0.6495
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.035 0.3963 1
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0337 0.3791 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.9 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
IC50 (binding) = 3.9 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) = 0.8 uM Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) = 0.8 uM Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans ChEMBL. 10450980
Kis (binding) = 6.1 uM Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD) ChEMBL. 10450980
Kis (binding) = 6.1 uM Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD) 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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