Detailed information for compound 1263942

Basic information

Technical information
  • TDR Targets ID: 1263942
  • Name: 1-(carboxymethyl)-3-formylindole-2-carboxylic acid
  • MW: 247.204 | Formula: C12H9NO5
  • H donors: 2 H acceptors: 5 LogP: 1.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1c(C(=O)O)n(c2c1cccc2)CC(=O)O
  • InChi: 1S/C12H9NO5/c14-6-8-7-3-1-2-4-9(7)13(5-10(15)16)11(8)12(17)18/h1-4,6H,5H2,(H,15,16)(H,17,18)
  • InChiKey: QKVFMEOZPJBKTL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(carboxymethyl)-3-formyl-indole-2-carboxylic acid
  • 1-(carboxymethyl)-3-formyl-2-indolecarboxylic acid
  • 1-(carboxymethyl)-3-methanoyl-indole-2-carboxylic acid
  • 1-(carboxymethyl)-3-formyl-1H-indole-2-carboxylic acid
  • MLS000586472
  • SMR000207851

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0104 0.1474 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0104 0.1474 0.5
Onchocerca volvulus 0.0104 0.1474 0.5
Loa Loa (eye worm) LGC-31 protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0104 0.1474 0.5
Onchocerca volvulus Putative nachr subunit 0.0104 0.1474 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3446 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0104 0.1474 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4357 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3047 1
Onchocerca volvulus 0.0104 0.1474 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0104 0.1474 0.5
Brugia malayi Cation transporter family protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0104 0.1474 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.0104 0.1474 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3446 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Toxoplasma gondii hypothetical protein 0.0059 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi Cation transporter family protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Onchocerca volvulus 0.0104 0.1474 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) ACC-1 protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0104 0.1474 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0104 0.1474 0.5
Onchocerca volvulus 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0104 0.1474 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3047 0.7976
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Mycobacterium ulcerans hypothetical protein 0.0192 0.4357 0.5
Loa Loa (eye worm) ACC-1 protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0104 0.1474 0.5
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0104 0.1474 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0104 0.1474 0.5
Brugia malayi Cation transporter family protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0104 0.1474 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.372 0.3643
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0104 0.1474 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0104 0.1474 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.3047 0.7976
Onchocerca volvulus 0.0104 0.1474 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3446 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0104 0.1474 0.5
Onchocerca volvulus 0.0104 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1474 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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