Detailed information for compound 172292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.161 | Formula: C12H13IN4O3
  • H donors: 3 H acceptors: 4 LogP: 0.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC1OC(C(C1O)O)n1cc(c2c1ncnc2N)I
  • InChi: 1S/C12H13IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h2-4,6,8-9,12,18-19H,1H2,(H2,14,15,16)
  • InChiKey: PXCJRAZXTOLWHN-UHFFFAOYSA-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
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0863 0.083 0.0804
Echinococcus granulosus adenosine kinase 0.0105 0.0072 0.0051
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0072 0.0082
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0351 0.0318 0.0297
Trypanosoma brucei unspecified product 0.251 0.2479 0.2463
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3818 0.3788 0.3775
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.0091 0.0186
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0351 0.0318 0.0482
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0351 0.0318 0.0613
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.1358 0.1326 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1358 0.1326 0.2119
Loa Loa (eye worm) hypothetical protein 0.0142 0.0108 0.0112
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0351 0.0318 0.033
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7254 0.7227 1
Brugia malayi hypothetical protein 0.0083 0.005 0.0052
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.0105 0.0223
Loa Loa (eye worm) hypothetical protein 0.0105 0.0072 0.0074
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.1358 0.1326 0.2905
Schistosoma mansoni adenosine kinase 0.0105 0.0072 0.0043
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0351 0.0318 0.0297
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0021 0.0022
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3818 0.3788 0.377
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.0105 0.0109
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.1358 0.1326 0.2905
Brugia malayi Intermediate filament tail domain containing protein 0.0062 0.0029 0.003
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0351 0.0318 0.029
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.0105 0.0223
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0083 0.005 0.0029
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.1358 0.1326 0.3233
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0351 0.0318 0.0482
Leishmania major carbamoyl-phosphate synthase, putative 0.0863 0.083 0.0811
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.0105 0.0109
Brugia malayi hypothetical protein 0.0175 0.0141 0.0147
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0351 0.0318 0.0297
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0351 0.0318 0.0482
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0351 0.0318 0.0297
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.1358 0.1326 0.2905
Leishmania major carboxylase, putative 0.3818 0.3788 0.3775
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0863 0.083 0.1314
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.0351 0.0318 0.0412
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0351 0.0318 0.0482
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0351 0.0318 0.0297
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1358 0.1326 0.1308
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0351 0.0318 0.029
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.0105 0.0223
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.1358 0.1326 0.334
Echinococcus granulosus lamin dm0 0.0062 0.0029 0.0008
Brugia malayi Thioredoxin reductase 0.0055 0.0021 0.0022
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.0351 0.0318 0.0412
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0351 0.0318 0.0297
Toxoplasma gondii pyruvate carboxylase 0.3818 0.3788 0.3775
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.0024 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3818 0.3788 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0351 0.0318 0.029
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1358 0.1326 0.1301
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0351 0.0318 0.029
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1709 0.1678 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.0091 0.0186
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0351 0.0318 0.0788
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0351 0.0318 0.0297
Schistosoma mansoni hypothetical protein 0.0083 0.005 0.0021
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0351 0.0318 0.0297
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0351 0.0318 0.0297
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0351 0.0318 0.0297
Loa Loa (eye worm) hypothetical protein 0.0351 0.0318 0.033
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3818 0.3788 1
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0351 0.0318 0.0412
Brugia malayi Carboxyl transferase domain containing protein 0.9673 0.9649 1
Onchocerca volvulus 0.0093 0.006 0.2737
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0072 0.0082
Treponema pallidum pyruvate carboxylase subunit B 0.0351 0.0318 0.5
Brugia malayi hypothetical protein 0.0142 0.0108 0.0112
Leishmania major adenosine kinase, putative 0.0105 0.0072 0.0051
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3818 0.3788 0.6118
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0351 0.0318 0.0788
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3818 0.3788 0.377
Loa Loa (eye worm) hypothetical protein 0.0351 0.0318 0.033
Mycobacterium tuberculosis Probable reductase 0.0125 0.0091 0.0186
Mycobacterium leprae Probable biotinylated protein homolog TB7.3 0.0351 0.0318 0.0613
Brugia malayi Adenosine kinase-like 0.0105 0.0072 0.0074
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3818 0.3788 0.3775
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0351 0.0318 0.0788
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0351 0.0318 0.0297
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0351 0.0318 0.0412
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0863 0.083 0.1314
Loa Loa (eye worm) hypothetical protein 0.0351 0.0318 0.033
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9673 0.9649 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0083 0.005 0.0029
Brugia malayi intermediate filament protein 0.0062 0.0029 0.003
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3818 0.3788 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0062 0.0029 0.003
Loa Loa (eye worm) hypothetical protein 0.0142 0.0108 0.0112
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3818 0.3788 0.3775
Trypanosoma cruzi acetyl-CoA carboxylase 0.6206 0.6178 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3818 0.3788 0.3775
Echinococcus multilocularis lamin dm0 0.0062 0.0029 0.0008
Leishmania major acetyl-CoA carboxylase, putative 1.0024 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3818 0.3788 1
Onchocerca volvulus Huntingtin homolog 0.0142 0.0108 0.7057
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.0105 0.0038
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0863 0.083 0.0811
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.1358 0.1326 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.1358 0.1326 0.334
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.0351 0.0318 0.0412
Leishmania major propionyl-coa carboxylase beta chain, putative 0.1358 0.1326 0.1308
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3818 0.3788 0.3775
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.1358 0.1326 0.2905
Loa Loa (eye worm) hypothetical protein 0.0061 0.0028 0.0029
Onchocerca volvulus 0.0175 0.0141 1
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0351 0.0318 0.0297
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0351 0.0318 0.0482
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0351 0.0318 0.0297
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3818 0.3788 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.1358 0.1326 0.3464
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0351 0.0318 0.0482
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0863 0.083 0.1476
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.0091 0.0186
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1709 0.1678 1
Echinococcus multilocularis musashi 0.0062 0.0029 0.0008
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1358 0.1326 0.1308
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0351 0.0318 0.033
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.0024 1 1
Trypanosoma brucei acetyl-CoA carboxylase 1.0024 1 1
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0072 0.0051
Loa Loa (eye worm) hypothetical protein 0.0175 0.0141 0.0147
Echinococcus multilocularis adenosine kinase 0.0105 0.0072 0.0051
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3818 0.3788 0.6118
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1358 0.1326 0.1308
Loa Loa (eye worm) hypothetical protein 0.0062 0.0029 0.003
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0072 0.0051
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.1358 0.1326 0.3464
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.0091 0.0186
Echinococcus multilocularis lamin 0.0062 0.0029 0.0008
Echinococcus granulosus Biotin lipoyl attachment 0.0351 0.0318 0.0297
Plasmodium falciparum carbamoyl phosphate synthetase 0.0863 0.083 0.1123
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3818 0.3788 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.1358 0.1326 0.1308
Brugia malayi glutathione reductase 0.0055 0.0021 0.0022
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0351 0.0318 0.0482
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1358 0.1326 0.2119
Mycobacterium ulcerans pyruvate carboxylase 0.3818 0.3788 1
Toxoplasma gondii carbamoylphosphate synthetase 0.0863 0.083 0.0811
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.1358 0.1326 0.2905
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.0024 1 1
Schistosoma mansoni adenosine kinase 0.0105 0.0072 0.0043
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.0072 0.0051
Chlamydia trachomatis biotin carboxylase 0.3467 0.3437 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0863 0.083 0.0804
Schistosoma mansoni acetyl-CoA carboxylase 1.0024 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0351 0.0318 0.0297
Echinococcus multilocularis Biotin lipoyl attachment 0.0351 0.0318 0.0297
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.1358 0.1326 0.334
Brugia malayi MH2 domain containing protein 0.0138 0.0105 0.0109
Echinococcus granulosus intermediate filament protein 0.0062 0.0029 0.0008
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0863 0.083 0.1476
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.1358 0.1326 0.2119
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.0091 0.0186
Echinococcus granulosus lamin 0.0062 0.0029 0.0008
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0863 0.083 0.0804
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0351 0.0318 0.033
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0863 0.083 0.1123
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0351 0.0318 0.0297
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0351 0.0318 0.0297
Onchocerca volvulus Huntingtin homolog 0.0142 0.0108 0.7057
Schistosoma mansoni transcription factor LCR-F1 0.0083 0.005 0.0021
Schistosoma mansoni pyruvate carboxylase 0.3818 0.3788 0.377
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3818 0.3788 1
Loa Loa (eye worm) glutathione reductase 0.0055 0.0021 0.0022
Loa Loa (eye worm) intermediate filament protein 0.0062 0.0029 0.003
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7254 0.7227 1
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0351 0.0318 0.0297
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1358 0.1326 0.1308

Activities

Activity type Activity value Assay description Source Reference
Log IC50 (binding) = 1 Concentration required for 50% inhibition of the adenosine kinase (AK) activity. ChEMBL. 15149648

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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