Detailed information for compound 102528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.246 | Formula: C12H15N4O4P
  • H donors: 3 H acceptors: 6 LogP: -0.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)NC(CP(=O)(O)O)Cn1cncn1
  • InChi: 1S/C12H15N4O4P/c17-12(10-4-2-1-3-5-10)15-11(7-21(18,19)20)6-16-9-13-8-14-16/h1-5,8-9,11H,6-7H2,(H,15,17)(H2,18,19,20)
  • InChiKey: GOEZJXHWQUQGEI-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
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
Candida albicans Imidazole glycerol 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 Basic leucine zipper (bZIP) transcription 0.0077 0.0623 0.0702
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0041 0.0198 0.0558
Mycobacterium tuberculosis Conserved hypothetical protein 0.0168 0.1729 0.2087
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0518 0.045
Echinococcus multilocularis lysosomal alpha glucosidase 0.0502 0.5762 0.7234
Schistosoma mansoni inositol monophosphatase 0.0036 0.0133 0.0062
Trichomonas vaginalis maltase-glucoamylase, putative 0.0041 0.0198 0.0198
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0502 0.5762 0.5731
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0133 0.0133
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.024 0.0674
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0198 0.1902
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0319 0.3554 1
Entamoeba histolytica hypothetical protein 0.0077 0.0623 0.597
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1123 0.106
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0518 0.045
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0133 0.0373
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.019 0.1992 0.2443
Loa Loa (eye worm) hypothetical protein 0.0041 0.0198 0.0129
Plasmodium falciparum importin beta, putative 0.0031 0.0071 0.5
Leishmania major glycosyl hydrolase-like protein 0.0041 0.0198 0.0558
Echinococcus granulosus neutral alpha glucosidase AB 0.0111 0.1043 0.1236
Trypanosoma brucei glucosidase, putative 0.0111 0.1043 0.2791
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0358 0.1008
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0133 0.0079
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0518 0.045
Echinococcus multilocularis lysosomal alpha glucosidase 0.0502 0.5762 0.7234
Echinococcus multilocularis snurportin 1 0.033 0.3684 0.4593
Brugia malayi Glycosyl hydrolases family 31 protein 0.0041 0.0198 0.0129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.019 0.1992 0.1935
Trichomonas vaginalis alpha-glucosidase, putative 0.0111 0.1043 0.1043
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0518 0.045
Brugia malayi Glycosyl hydrolases family 31 protein 0.0502 0.5762 0.5731
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0518 0.045
Schistosoma mansoni hypothetical protein 0.0077 0.0623 0.0556
Leishmania major alpha glucosidase II subunit, putative 0.0111 0.1043 0.2934
Trichomonas vaginalis alpha-glucosidase, putative 0.0111 0.1043 0.1043
Leishmania major mitochondrial DNA polymerase beta 0.0319 0.3554 1
Trypanosoma brucei glycosyl hydrolase-like protein 0.0041 0.0198 0.0367
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0198 0.0198
Onchocerca volvulus Huntingtin homolog 0.0119 0.1141 0.3137
Echinococcus granulosus lysosomal alpha glucosidase 0.0502 0.5762 0.7234
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0133 0.0373
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.019 0.1992 0.2443
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0518 0.045
Brugia malayi hypothetical protein 0.0077 0.0623 0.0556
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0104 0.0034
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.024 0.0674
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0133 0.0133
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0133 0.0373
Trypanosoma cruzi hypothetical protein, conserved 0.0111 0.1043 0.2934
Loa Loa (eye worm) hypothetical protein 0.0034 0.0104 0.0034
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.019 0.1992 0.1935
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0111 0.1043 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.0518 0.0568
Entamoeba histolytica hypothetical protein 0.0077 0.0623 0.597
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.024 0.0674
Brugia malayi MH2 domain containing protein 0.0118 0.1123 0.106
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0292 0.0223
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.0683 0.7953 0.7926
Schistosoma mansoni alpha-glucosidase 0.0432 0.4917 0.4881
Toxoplasma gondii hypothetical protein 0.0051 0.0319 0.2558
Brugia malayi Glycosyl hydrolases family 31 protein 0.0111 0.1043 0.0979
Echinococcus multilocularis neutral alpha glucosidase AB 0.0111 0.1043 0.1236
Loa Loa (eye worm) hypothetical protein 0.0119 0.1141 0.1078
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0133 0.1272
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.024 0.0485
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.019 0.1992 0.2443
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0623 0.0702
Schistosoma mansoni hypothetical protein 0.0034 0.0104 0.0034
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.0683 0.7953 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0133 0.0638
Schistosoma mansoni inositol monophosphatase 0.0036 0.0133 0.0062
Trichomonas vaginalis maltase-glucoamylase, putative 0.0111 0.1043 0.1043
Trichomonas vaginalis alpha-glucosidase, putative 0.0111 0.1043 0.1043
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0111 0.1043 0.1043
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0111 0.1043 0.0979
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0133 0.0079
Onchocerca volvulus Huntingtin homolog 0.0119 0.1141 0.3137
Echinococcus granulosus geminin 0.0333 0.3718 0.4637
Trypanosoma cruzi hypothetical protein, conserved 0.0111 0.1043 0.2934
Schistosoma mansoni hypothetical protein 0.033 0.3684 0.3639
Loa Loa (eye worm) hypothetical protein 0.0119 0.1141 0.1078
Trichomonas vaginalis alpha-glucosidase, putative 0.0111 0.1043 0.1043
Plasmodium vivax importin-beta 2, putative 0.0031 0.0071 0.5
Echinococcus multilocularis geminin 0.0333 0.3718 0.4637
Schistosoma mansoni hypothetical protein 0.0333 0.3718 0.3674
Mycobacterium ulcerans hypothetical protein 0.0168 0.1729 0.1618
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.019 0.1992 0.1935
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0111 0.1043 1
Loa Loa (eye worm) glutaminase 2 0.0852 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0111 0.1043 0.1043
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0623 0.0556
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0319 0.3554 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0198 0.0198
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0041 0.0198 0.0558
Brugia malayi RNA, U transporter 1 0.0088 0.0759 0.0693
Loa Loa (eye worm) RNA binding protein 0.0068 0.0518 0.045
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0151 0.1523 0.4284
Brugia malayi Inositol-1 0.0036 0.0133 0.0062
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0198 0.0198
Entamoeba histolytica hypothetical protein 0.0077 0.0623 0.597
Schistosoma mansoni alpha glucosidase 0.0111 0.1043 0.0979
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.019 0.1992 0.1935
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0198 0.0198
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0292 0.0223
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0198 0.0198
Loa Loa (eye worm) glutaminase 0.0852 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0111 0.1043 0.1043
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.7938 1
Trichomonas vaginalis glutaminase, putative 0.0852 1 1
Schistosoma mansoni alpha-glucosidase 0.0432 0.4917 0.4881
Echinococcus granulosus microtubule associated protein 2 0.0682 0.7938 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0292 0.0223
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0198 0.0198
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0049 0.0292 0.0223
Trichomonas vaginalis sucrase-isomaltase, putative 0.0111 0.1043 0.1043
Brugia malayi RNA binding protein 0.0068 0.0518 0.045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.019 0.1992 0.1935
Schistosoma mansoni glutaminase 0.0852 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0151 0.1523 0.4284
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0151 0.1523 0.4168
Mycobacterium ulcerans glutaminase 0.0852 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.019 0.1992 0.2443
Echinococcus granulosus snurportin 1 0.033 0.3684 0.4593
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0518 0.0568
Onchocerca volvulus 0.029 0.3205 1
Brugia malayi TAR-binding protein 0.0068 0.0518 0.045
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0111 0.1043 1
Entamoeba histolytica hypothetical protein 0.0077 0.0623 0.597
Brugia malayi hypothetical protein 0.0119 0.1141 0.1078
Loa Loa (eye worm) inositol-1 0.0036 0.0133 0.0062
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0518 0.045
Schistosoma mansoni hypothetical protein 0.0333 0.3718 0.3674
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0337 0.3769 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0319 0.3554 1
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.7938 0.7923
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0133 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0518 0.045
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 0.3684 0.3639
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1123 0.106
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0198 0.0198
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0133 0.0178

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
IC50 (binding) > 50 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) = 10 uM Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) = 10 uM Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans ChEMBL. 10450980
Kis (binding) = 100 uM Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD) ChEMBL. 10450980
Kis (binding) = 100 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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