Detailed information for compound 445413

Basic information

Technical information
  • TDR Targets ID: 445413
  • Name: 3-nitro-4-(oxolan-2-ylmethylamino)benzoic aci d
  • MW: 266.25 | Formula: C12H14N2O5
  • H donors: 2 H acceptors: 4 LogP: 2.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1NCC1CCCO1)C(=O)O
  • InChi: 1S/C12H14N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)
  • InChiKey: XZOJOADZBOXPHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-nitro-4-(tetrahydrofuran-2-ylmethylamino)benzoic acid
  • 3-nitro-4-(2-tetrahydrofuranylmethylamino)benzoic acid
  • 3-nitro-4-(tetrahydrofurfurylamino)benzoic acid
  • Oprea1_275821

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxycarboxylic acid receptor 3 Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0173 0.2187 0.1593
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0976 0.0976
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0199 0.2594 0.1705
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Mycobacterium tuberculosis Probable dehydrogenase 0.0179 0.2279 0.4618
Schistosoma mansoni calcium-activated potassium channel 0.0668 1 1
Schistosoma mansoni hypothetical protein 0.0173 0.2187 0.2187
Loa Loa (eye worm) hypothetical protein 0.0051 0.0255 0.0255
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0297 0.4131 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Loa Loa (eye worm) glutathione reductase 0.0079 0.069 0.069
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0255 0.0255
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0179 0.2279 0.4618
Schistosoma mansoni calcium-activated potassium channel 0.0636 0.9486 0.9486
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.0976 0.0976
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0179 0.2279 0.4618
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0255 0.2612
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0297 0.4131 1
Brugia malayi glutathione reductase 0.0079 0.069 0.707
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.0976 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0179 0.2279 0.4618
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0976 1
Plasmodium vivax glutathione reductase, putative 0.0079 0.069 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0255 0.2612
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.0976 1
Plasmodium falciparum glutathione reductase 0.0079 0.069 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0607 0.9033 1
Mycobacterium tuberculosis Probable reductase 0.0179 0.2279 0.4618
Mycobacterium tuberculosis Probable oxidoreductase 0.0199 0.2594 0.5535
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Schistosoma mansoni hypothetical protein 0.0173 0.2187 0.2187
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Plasmodium vivax thioredoxin reductase, putative 0.0079 0.069 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Echinococcus multilocularis geminin 0.0173 0.2187 0.1593
Giardia lamblia Fructose-bisphosphate aldolase 0.0607 0.9033 1
Treponema pallidum fructose-bisphosphate aldolase 0.0607 0.9033 0.5
Loa Loa (eye worm) hypothetical protein 0.0668 1 1
Trypanosoma brucei polo-like protein kinase 0.0097 0.0976 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Schistosoma mansoni hypothetical protein 0.0668 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0199 0.2594 0.5535
Echinococcus multilocularis small conductance calcium activated potassium 0.0668 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.0976 0.029
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.0976 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0976 0.0873
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0607 0.9033 1
Brugia malayi Thioredoxin reductase 0.0079 0.069 0.707
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.0976 0.029
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0179 0.2279 0.4618
Loa Loa (eye worm) hypothetical protein 0.0335 0.4739 0.4739
Loa Loa (eye worm) hypothetical protein 0.0301 0.4196 0.4196
Toxoplasma gondii thioredoxin reductase 0.0079 0.069 0.5
Plasmodium falciparum thioredoxin reductase 0.0079 0.069 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0079 0.069 0.069
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0199 0.2594 0.5535
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0607 0.9033 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0976 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0297 0.4131 1
Schistosoma mansoni kinase 0.0049 0.0225 0.0225

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human GPR109a receptor transfected in CHOK1 cells at 30 uM assessed as reversal of forskolin induced cAMP elevating effect by whole cell assay ChEMBL. 17931863
Activity (functional) 0 Agonist activity at human GPR109a receptor transfected in CHOK1 cells at 30 uM assessed as reversal of forskolin induced cAMP elevating effect by whole cell assay ChEMBL. 17931863
EC50 (functional) = -6.51 Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay ChEMBL. 17931863
Log EC50 (functional) = 6.51 Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay ChEMBL. 17931863

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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