Detailed information for compound 1308694

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 279.249 | Formula: C12H13N3O5
  • H donors: 4 H acceptors: 5 LogP: 1.14 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(O)c(c(n1)O)Cc1ccc2c(c1)OCO2.N
  • InChi: 1S/C12H10N2O5.H3N/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8;/h1-2,4H,3,5H2,(H3,13,14,15,16,17);1H3
  • InChiKey: YNGQBKIBKABALC-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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum fructose-bisphosphate aldolase 0.0284 0.3469 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.1029 0.0909
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.1029 0.2783
Schistosoma mansoni kinase 0.0047 0.0394 0.0645
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.1029 0.221
Brugia malayi Muscleblind-like protein 0.0145 0.167 0.3856
Giardia lamblia Fructose-bisphosphate aldolase 0.0284 0.3469 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Brugia malayi Temporarily assigned gene name protein 44 0.0026 0.0132 0.0108
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0575
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0048 0.0415 0.0698
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0012 0.0077
Trypanosoma brucei calpain-like protein, putative 0.0109 0.1198 0.2105
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.053 0.098
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0575
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0088 0.0552
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0419
Loa Loa (eye worm) tumor suppressor 0.0313 0.3839 0.9155
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0321 0.0467
Plasmodium falciparum peptidase, putative 0.0048 0.0415 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0088 0.0479
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0378 0.018
Echinococcus multilocularis muscleblind protein 0.0145 0.167 0.1559
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.0479
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0181
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0048 0.0415 0.0968
Loa Loa (eye worm) hypothetical protein 0.0096 0.1029 0.2432
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0012 0.5
Schistosoma mansoni patched 1 0.0041 0.0321 0.0467
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0417 0.0802
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0237
Echinococcus granulosus muscleblind protein 0.0145 0.167 0.3789
Echinococcus multilocularis acylamino acid releasing enzyme 0.0048 0.0415 0.0287
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.0979 0.2086
Echinococcus multilocularis expressed conserved protein 0.009 0.0954 0.0833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0575
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.1198 0.2743
Brugia malayi tumor suppressor. 0.0313 0.3839 0.9139
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0336 0.4136 0.9862
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.0979 0.1514
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.1587 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0181
Schistosoma mansoni jumonji domain containing protein 0.0057 0.053 0.098
Schistosoma mansoni hypothetical protein 0.0205 0.2437 0.5677
Echinococcus multilocularis protein dispatched 1 0.0047 0.0396 0.0268
Schistosoma mansoni hypothetical protein 0.0033 0.0218 0.0213
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.0979 0.0858
Loa Loa (eye worm) hypothetical protein 0.005 0.0441 0.1026
Echinococcus granulosus acylamino acid releasing enzyme 0.0048 0.0415 0.0698
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Schistosoma mansoni hypothetical protein 0.0205 0.2437 0.5677
Brugia malayi prolyl oligopeptidase family protein 0.0048 0.0415 0.0798
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0575
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0237
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Loa Loa (eye worm) hypothetical protein 0.0048 0.0415 0.0964
Leishmania major oligopeptidase b 0.0048 0.0415 0.0809
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Echinococcus granulosus prolyl endopeptidase 0.0048 0.0415 0.0698
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0088 0.0479
Entamoeba histolytica prolyl oligopeptidase family protein 0.0048 0.0415 0.0968
Echinococcus granulosus Dipeptidyl peptidase 9 0.0336 0.4136 0.9862
Plasmodium vivax hypothetical protein, conserved 0.0048 0.0415 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0048 0.0415 0.0798
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1561 0.1448
Brugia malayi CHE-14 protein 0.0041 0.0321 0.0569
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.034 0.4192 1
Brugia malayi prolyl oligopeptidase family protein 0.034 0.4192 1
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1561 0.352
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.034 0.4192 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0336 0.4136 1
Echinococcus multilocularis protein patched 0.0041 0.0321 0.0192
Loa Loa (eye worm) hypothetical protein 0.0145 0.167 0.3967
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0088 0.0479
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Loa Loa (eye worm) hypothetical protein 0.0145 0.167 0.3967
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0048 0.0415 0.0698
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.3469 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.053 0.098
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0048 0.0415 0.2616
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0109 0.1198 0.2105
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0181
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0415 0.0298
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0417 0.0968
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.1048 0.2257
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0048 0.0415 0.0964
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0417 0.0802
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Loa Loa (eye worm) hypothetical protein 0.0157 0.1818 0.4322
Echinococcus multilocularis geminin 0.0205 0.2437 0.2336
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.034 0.4192 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0048 0.0415 0.0298
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0109 0.1198 0.2105
Brugia malayi prolyl oligopeptidase family protein 0.0336 0.4136 0.9864
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.053 0.1238
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0419
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0321 0.0739
Echinococcus granulosus geminin 0.0205 0.2437 0.5677
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.0979 0.2634
Loa Loa (eye worm) prolyl oligopeptidase 0.034 0.4192 1
Brugia malayi prolyl oligopeptidase family protein 0.0048 0.0415 0.0798
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.0479
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.0979 0.2171
Entamoeba histolytica prolyl oligopeptidase family protein 0.0048 0.0415 0.0968
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0321 0.0467
Brugia malayi jmjC domain containing protein 0.0057 0.053 0.1077
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.053 0.0403
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.3469 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0575
Loa Loa (eye worm) hypothetical protein 0.0033 0.0218 0.0493
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0218 0.0318
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.0979 0.2201
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0365 0.0676
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0048 0.0415 0.2184
Trypanosoma brucei polo-like protein kinase 0.0092 0.0979 0.1514
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0419
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0048 0.0415 0.0968
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.053 0.098
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0205 0.2444 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0336 0.4136 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0378 0.018
Trypanosoma brucei hypothetical protein 0.0109 0.1198 0.2105
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.1587 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0336 0.4136 0.4058
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0979 0.2086
Giardia lamblia Kinase, PLK 0.0092 0.0979 0.1845
Echinococcus multilocularis muscleblind protein 1 0.0145 0.167 0.1559
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0048 0.0415 0.0809
Echinococcus granulosus expressed conserved protein 0.009 0.0954 0.2024
Brugia malayi prolyl oligopeptidase family protein 0.0048 0.0415 0.0798
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.1198 0.2743
Brugia malayi hypothetical protein 0.0026 0.0132 0.0108
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.0479
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.0979 0.1514
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0365 0.0844
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0088 0.0552
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0336 0.4136 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.1198 0.2743
Loa Loa (eye worm) hypothetical protein 0.0179 0.2107 0.5011
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0336 0.4136 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0048 0.0415 0.0968
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.1029 0.2293
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.0979 0.2312
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.0979 0.2171
Brugia malayi hypothetical protein 0.0157 0.1818 0.4217
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Brugia malayi jmjC domain containing protein 0.0057 0.053 0.1077
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Loa Loa (eye worm) hypothetical protein 0.0048 0.0415 0.0964
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0109 0.1198 0.2105
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.034 0.4192 0.4114
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Entamoeba histolytica hypothetical protein, conserved 0.0048 0.0415 0.0968
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0048 0.0415 0.0298
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0048 0.0415 0.0698
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0048 0.0415 0.2558
Mycobacterium tuberculosis Probable peptidase 0.0048 0.0415 0.2616
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.053 0.0403
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0419
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0979 0.2088
Loa Loa (eye worm) hypothetical protein 0.0026 0.0132 0.0286
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.1198 0.2105
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0417 0.0968
Loa Loa (eye worm) hypothetical protein 0.0041 0.0321 0.0739
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0088 0.0479
Echinococcus multilocularis prolyl endopeptidase 0.0048 0.0415 0.0287
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0321 0.0192
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0048 0.0415 0.0809
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0088 0.0479
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3469 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0109 0.1198 0.2105
Trypanosoma brucei calpain, putative 0.0109 0.1198 0.2105
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0336 0.4136 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0048 0.0415 0.0698
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.053 0.098
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.1587 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

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

No literature references available for this target.

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