Detailed information for compound 65877

Basic information

Technical information
  • TDR Targets ID: 65877
  • Name: 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic a cid
  • MW: 275.214 | Formula: C13H9NO6
  • H donors: 1 H acceptors: 5 LogP: 0.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1ccc(cc1C(=O)O)N1C(=O)C=CC1=O
  • InChi: 1S/C13H9NO6/c1-7(15)20-10-3-2-8(6-9(10)13(18)19)14-11(16)4-5-12(14)17/h2-6H,1H3,(H,18,19)
  • InChiKey: PILZTBLGUWIKLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-acetoxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid
  • 2-acetoxy-5-(2,5-dioxo-1-pyrrolyl)benzoic acid
  • 2-acetoxy-5-maleimido-benzoic acid

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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Entamoeba histolytica P-glycoprotein-5 0.0267 1 1
Brugia malayi ABC transporter 0.0086 0.2826 0.2644
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0083 0.2707 0.2523
Trypanosoma brucei p-glycoprotein 0.0098 0.3288 1
Schistosoma mansoni voltage-gated potassium channel 0.0028 0.0535 0.0419
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0267 1 1
Plasmodium falciparum multidrug resistance protein 1 0.0267 1 1
Schistosoma mansoni multidrug resistance protein 0.0098 0.3288 0.3206
Trichomonas vaginalis ABC transporter, putative 0.0267 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0028 0.0535 0.0296
Loa Loa (eye worm) hypothetical protein 0.0181 0.6607 0.6607
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0086 0.2826 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.0098 0.3288 0.0796
Schistosoma mansoni smdr1 0.0086 0.2826 0.2738
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2826 0.2644
Brugia malayi hypothetical protein 0.0086 0.2826 0.2644
Schistosoma mansoni voltage-gated potassium channel 0.0092 0.3052 0.2967
Loa Loa (eye worm) hypothetical protein 0.0098 0.3288 0.3288
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.6607 0.6607
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0021 0.0246 0.0128
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Trichomonas vaginalis ABC transporter, putative 0.0267 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0098 0.3288 0.0655
Entamoeba histolytica P-glycoprotein 5, putative 0.0267 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3288 0.0796
Schistosoma mansoni multidrug resistance protein 0.0267 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0264 0.9881 0.9878
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0264 0.9881 0.9878
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3288 0.0796
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0021 0.0246 0.0246
Toxoplasma gondii hypothetical protein 0.0181 0.6607 0.5271
Leishmania major p-glycoprotein 0.0267 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0074 0.2351 0.2157
Trichomonas vaginalis abcb9, putative 0.0267 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0086 0.2826 0.2644
Loa Loa (eye worm) hypothetical protein 0.0267 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0267 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0098 0.3288 0.0644
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2826 0.2644
Brugia malayi ABC transporter family protein 0.0086 0.2826 0.2644
Loa Loa (eye worm) hypothetical protein 0.0021 0.0246 0.0246
Schistosoma mansoni multidrug resistance protein 0.0098 0.3288 0.3206
Echinococcus multilocularis 0.0086 0.2826 0.2644
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0021 0.0246 0.0246
Entamoeba histolytica P-glycoprotein-1 0.0267 1 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0267 1 1
Brugia malayi ABC transporter family protein 0.0086 0.2826 0.2644
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0098 0.3288 1
Trypanosoma brucei multidrug resistance protein E 0.0098 0.3288 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0086 0.2826 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0267 1 1
Trichomonas vaginalis abcb9, putative 0.0267 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Loa Loa (eye worm) ABC transporter 0.0086 0.2826 0.2826
Trichomonas vaginalis ABC transporter, putative 0.0267 1 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0098 0.3288 1
Trichomonas vaginalis taga, putative 0.0267 1 1
Brugia malayi ABC transporter family protein 0.0086 0.2826 0.2644
Trypanosoma cruzi multidrug resistance protein E, putative 0.0098 0.3288 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0098 0.3288 1
Entamoeba histolytica P-glyco protein 6, putative 0.0267 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0267 1 1
Echinococcus multilocularis sodium channel protein 0.0086 0.2817 0.2636
Echinococcus granulosus multidrug resistance protein 1 0.0184 0.6712 0.6629
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0074 0.2351 0.2157
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0267 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0267 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0184 0.6712 0.6629
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0021 0.0246 0.0128
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0084 0.2764 0.2764
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0086 0.2826 0.5
Entamoeba histolytica ABC transporter, putative 0.0098 0.3288 0.0796
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0084 0.2764 0.2581
Echinococcus granulosus ATP binding cassette sub family B 0.0086 0.2826 0.2644
Echinococcus multilocularis multidrug resistance associated protein 7 0.0098 0.3288 0.3118
Loa Loa (eye worm) hypothetical protein 0.0074 0.2349 0.2349
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0267 1 0.5
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0086 0.2826 0.2738
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0086 0.2826 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0083 0.2707 0.2523
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0083 0.2707 0.2523
Giardia lamblia Multidrug resistance-associated protein 1 0.0098 0.3288 1
Schistosoma mansoni multidrug resistance protein 0.0086 0.2826 0.2738
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0021 0.0246 0.0128
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0267 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0181 0.6607 0.6607
Echinococcus granulosus multidrug resistance protein 1 0.0267 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0084 0.2764 0.2581
Giardia lamblia MRP-like ABC transporter 0.0098 0.3288 1
Trichomonas vaginalis abcb9, putative 0.0267 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0267 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0267 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0267 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0246 0.0128
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0098 0.3288 0.0655
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0086 0.2826 0.0012
Echinococcus granulosus voltage gated potassium channel 0.0028 0.0535 0.0296
Echinococcus multilocularis multidrug resistance associated protein 1 0.0098 0.3288 0.3118
Loa Loa (eye worm) hypothetical protein 0.0095 0.3169 0.3169
Brugia malayi ABC transporter transmembrane region family protein 0.0086 0.2826 0.2644
Giardia lamblia Multidrug resistance-associated protein 1 0.0098 0.3288 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0267 1 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0098 0.3288 0.3118
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0028 0.0535 0.0419
Loa Loa (eye worm) hypothetical protein 0.0098 0.3288 0.3288
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0098 0.3288 0.0655
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Schistosoma mansoni multidrug resistance protein 0.0083 0.2707 0.2618
Entamoeba histolytica P-glycoprotein 6, putative 0.0086 0.2826 0.0163
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0086 0.2826 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0535 0.0535
Echinococcus granulosus multidrug resistance associated protein 1 0.0098 0.3288 0.3118
Schistosoma mansoni multidrug resistance protein 0.0098 0.3288 0.3206
Echinococcus granulosus ATP binding cassette sub family B 0.0086 0.2826 0.2644
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3288 0.0796
Leishmania major pentamidine resistance protein 1 0.0098 0.3288 0.0655
Leishmania major p-glycoprotein e 0.0098 0.3288 0.0655
Schistosoma mansoni multidrug resistance protein 0.0098 0.3288 0.3206
Schistosoma mansoni multidrug resistance protein 0.0267 1 1
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0083 0.2707 0.2618
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0098 0.3288 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2826 0.2644
Brugia malayi P-glycoprotein-like protein 0.0086 0.2826 0.2644
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0098 0.3288 0.0655
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0267 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.0098 0.3288 0.3118
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0098 0.3288 0.3288
Loa Loa (eye worm) hypothetical protein 0.0264 0.9881 0.9881
Echinococcus granulosus multidrug resistance protein 1 0.0267 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2826 0.2644
Loa Loa (eye worm) ABC transporter 0.0086 0.2826 0.2826
Loa Loa (eye worm) ABC transporter 0.0086 0.2826 0.2826
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0267 1 1
Trichomonas vaginalis ABC transporter, putative 0.0267 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0267 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.6607 0.6607
Schistosoma mansoni multidrug resistance protein 0.0267 1 1
Entamoeba histolytica P-glycoprotein-2 0.0267 1 1
Onchocerca volvulus 0.0267 1 0.5
Brugia malayi ABC transporter 0.0083 0.2707 0.2523
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0086 0.2826 0.0012
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0086 0.2826 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0267 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0086 0.2826 0.0012
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0267 1 1
Brugia malayi multidrug resistance related protein 1 0.0098 0.3288 0.3118
Leishmania major ABC-thiol transporter 0.0098 0.3288 0.0655
Brugia malayi ABC transporter transmembrane region family protein 0.0083 0.2707 0.2523
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0267 1 1
Brugia malayi ABC transporter family protein 0.0267 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0084 0.2764 0.2581
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0267 1 1
Echinococcus granulosus sodium channel protein 0.0086 0.2817 0.2636
Echinococcus multilocularis multidrug resistance protein 1 0.0267 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.2707 0.2523
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0021 0.0246 0.0128
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0086 0.2826 0.2644
Entamoeba histolytica P-glycoprotein-2, putative 0.0267 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0267 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0267 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0095 0.3169 0.7956
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0086 0.2826 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0021 0.0246 0.0128
Loa Loa (eye worm) hypothetical protein 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2826 0.2826
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Entamoeba histolytica P-glycoprotein 6, putative 0.0086 0.2826 0.0163
Entamoeba histolytica P-glycoprotein-2 0.0267 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0184 0.6712 0.6629
Giardia lamblia ABC transporter, putative 0.0098 0.3288 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0028 0.0535 0.0296
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0086 0.2826 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0267 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0028 0.0535 0.0296
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3288 0.0796
Echinococcus granulosus multidrug resistance protein 1 0.0267 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0028 0.0535 0.0296
Loa Loa (eye worm) hypothetical protein 0.0083 0.2707 0.2707
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0086 0.2826 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0267 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0184 0.6712 0.6629
Schistosoma mansoni smdr2 0.0267 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0267 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0083 0.2707 0.2523
Entamoeba histolytica hypothetical protein 0.0098 0.3288 0.0796
Schistosoma mansoni voltage-gated potassium channel 0.0092 0.3052 0.2967
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0086 0.2817 0.2636

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29 uM Inhibitory activity against Prostaglandin G/H synthase ChEMBL. 8648609
IC50 (binding) = 29 uM Inhibitory activity against Prostaglandin G/H synthase ChEMBL. 8648609

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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