Detailed information for compound 1138224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.326 | Formula: C17H18N5O10P
  • H donors: 6 H acceptors: 10 LogP: -1.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1[C@@H](COP(=O)(ONC(=O)c2cccc(c2O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2
  • InChi: 1S/C17H18N5O10P/c23-10-3-1-2-8(12(10)24)16(27)21-32-33(28,29)30-5-11-13(25)14(26)17(31-11)22-7-20-9-4-18-6-19-15(9)22/h1-4,6-7,11,13-14,17,23-26H,5H2,(H,21,27)(H,28,29)/t11-,13-,14-,17-/m1/s1
  • InChiKey: KAOJSZMNXZTLSM-LSCFUAHRSA-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
Escherichia coli 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase Get druggable targets OG5_146698 All targets in OG5_146698
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase Get druggable targets OG5_146698 All targets in OG5_146698
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
Plasmodium falciparum thioredoxin reductase 0.0047 0.0559 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.015 0.0626
Mycobacterium tuberculosis Probable lipase LipD 0.0078 0.1018 0.0935
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0092 0.0902
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.1949 0.4714
Onchocerca volvulus 0.0078 0.1018 1
Echinococcus granulosus bloom syndrome protein 0.002 0.015 0.0147
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0127 0.0375
Brugia malayi Bloom's syndrome protein homolog 0.002 0.015 0.0309
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.1656 0.1578
Trypanosoma brucei hypothetical protein, conserved 0.0078 0.1018 1
Mycobacterium leprae conserved hypothetical protein 0.0078 0.1018 0.5052
Loa Loa (eye worm) RecQ helicase 0.002 0.015 0.0372
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0078 0.1018 0.0935
Mycobacterium tuberculosis Conserved protein 0.0078 0.1018 0.0935
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0137 0.1906 0.4695
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0127 0.2958
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0428 0.4203
Schistosoma mansoni DNA helicase recq5 0.002 0.015 0.0193
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0141 0.1969 0.4851
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0127 0.0035
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0127 0.5988
Mycobacterium ulcerans beta-lactamase 0.0078 0.1018 0.0935
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.015 0.0147
Brugia malayi DOMON domain containing protein 0.0053 0.0646 0.1547
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.015 0.0147
Loa Loa (eye worm) inositol-1 0.0039 0.0428 0.1061
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.1949 0.4714
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.1018 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0127 0.0088
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0092 0.0902
Treponema pallidum NADH oxidase 0.0016 0.0092 0.7257
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0092 0.0118
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0428 0.0853
Mycobacterium tuberculosis Conserved protein 0.0078 0.1018 0.0935
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0092 0.0902
Loa Loa (eye worm) hypothetical protein 0.0078 0.1018 0.2525
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.015 0.0147
Brugia malayi beta-lactamase family protein 0.0078 0.1018 0.2476
Schistosoma mansoni ap endonuclease 0.0019 0.0127 0.0163
Loa Loa (eye worm) hypothetical protein 0.002 0.015 0.0372
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.1656 0.1578
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0078 0.1018 0.2476
Brugia malayi glutathione reductase 0.0047 0.0559 0.133
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0127 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0278 0.4031 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.1949 0.2508
Brugia malayi DOMON domain containing protein 0.0053 0.0646 0.1547
Toxoplasma gondii ABC1 family protein 0.0078 0.1018 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0559 0.0471
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.015 0.1242
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.1018 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0428 0.055
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.015 0.0309
Loa Loa (eye worm) hypothetical protein 0.0078 0.1018 0.2525
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.015 0.0626
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.015 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0428 1
Mycobacterium tuberculosis Probable reductase 0.0108 0.1474 0.1395
Entamoeba histolytica hypothetical protein 0.0037 0.0395 0.9227
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.1949 0.2508
Trypanosoma brucei trypanothione reductase 0.0047 0.0559 0.5041
Loa Loa (eye worm) hypothetical protein 0.0278 0.4031 1
Onchocerca volvulus 0.0078 0.1018 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0278 0.4031 1
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.015 0.0626
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0675 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.1018 0.131
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0092 0.0902
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0278 0.4031 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0092 0.0902
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0428 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.015 0.1472
Entamoeba histolytica hypothetical protein 0.0037 0.0395 0.9227
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0395 0.0769
Mycobacterium tuberculosis Probable esterase LipL 0.0078 0.1018 0.0935
Loa Loa (eye worm) hypothetical protein 0.0078 0.1018 0.2525
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.1656 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.015 0.1472
Loa Loa (eye worm) DOMON domain-containing protein 0.0053 0.0646 0.1602
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.015 0.1242
Schistosoma mansoni peptidylglycine monooxygenase 0.0278 0.4031 0.5187
Brugia malayi beta-lactamase family protein 0.0078 0.1018 0.2476
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0127 0.0088
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0092 0.0902
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0428 0.3628
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.014 0.1949 0.4801
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0428 0.3628
Mycobacterium tuberculosis Probable hydrolase 0.0078 0.1018 0.0935
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0092 0.0902
Echinococcus multilocularis bloom syndrome protein 0.002 0.015 0.0147
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0127 0.0375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.1949 0.4714
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0559 0.5489
Brugia malayi hypothetical protein 0.0037 0.0395 0.092
Loa Loa (eye worm) hypothetical protein 0.0078 0.1018 0.2525
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0559 0.1185
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.1949 0.4714
Echinococcus granulosus geminin 0.0174 0.2456 0.6002
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.015 0.1472
Onchocerca volvulus 0.0078 0.1018 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.1474 0.1395
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0498 0.7342 0.7317
Trichomonas vaginalis esterase, putative 0.0078 0.1018 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.1474 0.1395
Loa Loa (eye worm) DOMON domain-containing protein 0.0053 0.0646 0.1602
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0092 0.0902
Brugia malayi Inositol-1 0.0039 0.0428 0.1003
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0127 0.1243
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0078 0.1018 0.0935
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0278 0.4031 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0108 0.1474 0.8589
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0127 0.0375
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0127 0.0743
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0559 0.1185
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.015 0.0626
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0127 0.0035
Toxoplasma gondii exonuclease III APE 0.0019 0.0127 0.1243
Echinococcus multilocularis beta LACTamase domain containing family member 0.0078 0.1018 0.2351
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.1656 0.1578
Plasmodium falciparum glutathione reductase 0.0047 0.0559 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0559 0.1386
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0092 0.0902
Schistosoma mansoni DNA helicase recq1 0.002 0.015 0.0193
Entamoeba histolytica hypothetical protein 0.0037 0.0395 0.9227
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.015 0.0372
Loa Loa (eye worm) hypothetical protein 0.0078 0.1018 0.2525
Echinococcus granulosus beta LACTamase domain containing family member 0.0078 0.1018 0.2351
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.1474 0.1395
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0278 0.4031 0.5187
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.1018 1
Toxoplasma gondii thioredoxin reductase 0.0047 0.0559 0.5489
Leishmania major hypothetical protein, conserved 0.0078 0.1018 1
Schistosoma mansoni hypothetical protein 0.0037 0.0395 0.0508
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0127 0.1243
Loa Loa (eye worm) DOMON domain-containing protein 0.0053 0.0646 0.1602
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0428 0.0339
Entamoeba histolytica recQ family helicase, putative 0.002 0.015 0.3501
Brugia malayi DOMON domain containing protein 0.0053 0.0646 0.1547
Schistosoma mansoni hypothetical protein 0.0174 0.2456 0.3161
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0127 0.0375
Schistosoma mansoni ap endonuclease 0.0019 0.0127 0.0163
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.015 0.0147
Mycobacterium ulcerans lipase LipD 0.0078 0.1018 0.0935
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0127 0.1033
Loa Loa (eye worm) beta-lactamase 0.0078 0.1018 0.2525
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0428 0.3628
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0092 0.0902
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0428 0.4203
Brugia malayi Thioredoxin reductase 0.0047 0.0559 0.133
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0078 0.1018 0.2525
Loa Loa (eye worm) hypothetical protein 0.0278 0.4031 1
Brugia malayi beta-lactamase 0.0078 0.1018 0.2476
Loa Loa (eye worm) hypothetical protein 0.0078 0.1018 0.2525
Mycobacterium leprae Probable lipase LipE 0.0078 0.1018 0.5052
Schistosoma mansoni dopamine-beta-monooxygenase 0.0527 0.7772 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0395 0.0769
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.014 0.1949 0.4835
Plasmodium vivax hypothetical protein, conserved 0.0078 0.1018 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0428 0.4203
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0092 0.0902
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.1474 0.1395
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0078 0.1018 0.0935
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0078 0.1018 0.0935
Leishmania major trypanothione reductase 0.0047 0.0559 0.5041
Mycobacterium tuberculosis Probable lipase LipE 0.0078 0.1018 0.0935
Mycobacterium tuberculosis Conserved protein 0.0078 0.1018 0.0935
Mycobacterium ulcerans hypothetical protein 0.0078 0.1018 0.0935
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1018 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.1474 0.1395
Schistosoma mansoni hypothetical protein 0.0174 0.2456 0.3161
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0395 0.0508
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0092 0.0902
Loa Loa (eye worm) glutathione reductase 0.0047 0.0559 0.1386
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0127 0.0314
Loa Loa (eye worm) hypothetical protein 0.001 0.00000000012597 0.00000000031248
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.1018 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0127 0.1243
Mycobacterium ulcerans esterase/lipase LipP 0.0078 0.1018 0.0935
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0127 0.0251
Entamoeba histolytica hypothetical protein 0.0037 0.0395 0.9227
Plasmodium vivax glutathione reductase, putative 0.0047 0.0559 0.5489
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0428 0.0853
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0428 0.3628
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0367 0.0277
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0559 0.5489
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.1018 0.131
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.015 0.0309
Echinococcus multilocularis geminin 0.0174 0.2456 0.6002
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0092 0.0164
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1018 1
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1018 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0428 0.3628
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0092 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.1949 0.2508
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0092 0.0902
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.015 0.0626
Schistosoma mansoni inositol monophosphatase 0.0039 0.0428 0.055

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.5 nM Binding affinity to EntE corrected to substrate competition ChEMBL. 16678412
Ki (binding) = 9 nM Binding affinity to EntE ChEMBL. 16678412

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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