Detailed information for compound 445409

Basic information

Technical information
  • TDR Targets ID: 445409
  • Name: 4-(1-methoxypropan-2-ylamino)-3-nitrobenzoic acid
  • MW: 254.239 | Formula: C11H14N2O5
  • H donors: 2 H acceptors: 4 LogP: 2.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(Nc1ccc(cc1[N+](=O)[O-])C(=O)O)C
  • InChi: 1S/C11H14N2O5/c1-7(6-18-2)12-9-4-3-8(11(14)15)5-10(9)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15)
  • InChiKey: WMLYYGQBRFDPGN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(2-methoxy-1-methyl-ethyl)amino]-3-nitro-benzoic acid
  • 4-[(2-methoxy-1-methylethyl)amino]-3-nitrobenzoic acid
  • 4-(1-methoxypropan-2-ylamino)-3-nitro-benzoic acid

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 calcium:calmodulin dependent 3'5' cyclic 0.0195 0.2857 0.2747
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0291 0.4573 1
Toxoplasma gondii thioredoxin reductase 0.0077 0.0764 0.5
Schistosoma mansoni hypothetical protein 0.017 0.242 0.2904
Echinococcus granulosus geminin 0.017 0.242 0.2169
Loa Loa (eye worm) hypothetical protein 0.005 0.0282 0.0338
Loa Loa (eye worm) thioredoxin reductase 0.0077 0.0764 0.0917
Loa Loa (eye worm) glutathione reductase 0.0077 0.0764 0.0917
Mycobacterium tuberculosis Probable dehydrogenase 0.0176 0.2523 0.4618
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.1079 1
Schistosoma mansoni calcium-activated potassium channel 0.0478 0.7898 0.9477
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.1079 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.1079 0.0393
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0195 0.2857 0.2747
Brugia malayi Thioredoxin reductase 0.0077 0.0764 0.2674
Loa Loa (eye worm) hypothetical protein 0.0252 0.3874 0.4649
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0176 0.2523 0.4618
Treponema pallidum fructose-bisphosphate aldolase 0.0596 1 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0077 0.0764 0.5
Plasmodium falciparum thioredoxin reductase 0.0077 0.0764 0.5
Schistosoma mansoni hypothetical protein 0.0502 0.8334 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0196 0.2873 0.1705
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.1079 1
Schistosoma mansoni kinase 0.0048 0.0249 0.0299
Mycobacterium tuberculosis Probable reductase 0.0176 0.2523 0.4618
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0282 0.0338
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0282 0.0987
Echinococcus multilocularis geminin 0.017 0.242 0.2169
Loa Loa (eye worm) PDE1B protein 0.0195 0.2857 0.3428
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Echinococcus granulosus small conductance calcium activated potassium 0.0502 0.8334 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0195 0.2857 1
Plasmodium falciparum glutathione reductase 0.0077 0.0764 0.5
Schistosoma mansoni hypothetical protein 0.017 0.242 0.2904
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0195 0.2857 0.3428
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.1079 0.1295
Schistosoma mansoni calcium-activated potassium channel 0.0502 0.8334 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0196 0.2873 0.5535
Plasmodium vivax glutathione reductase, putative 0.0077 0.0764 0.5
Loa Loa (eye worm) hypothetical protein 0.0226 0.3414 0.4097
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0291 0.4573 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0291 0.4573 0.5
Brugia malayi glutathione reductase 0.0077 0.0764 0.2674
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.1079 0.0393
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.1079 0.1295
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.1079 0.3778
Echinococcus multilocularis small conductance calcium activated potassium 0.0502 0.8334 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0196 0.2873 0.5535
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0176 0.2523 0.4618
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0596 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0176 0.2523 0.4618
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.1079 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0596 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0196 0.2873 0.5535
Trypanosoma brucei polo-like protein kinase 0.0095 0.1079 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0176 0.2523 0.4618
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1
Loa Loa (eye worm) hypothetical protein 0.0502 0.8334 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0282 0.0987
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1079 0.0872
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0596 1 1

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) = -5.85 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) = 5.85 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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