Detailed information for compound 1329399

Basic information

Technical information
  • TDR Targets ID: 1329399
  • Name: 4-(pyridine-2-carbonylamino)butanoic acid
  • MW: 208.214 | Formula: C10H12N2O3
  • H donors: 2 H acceptors: 4 LogP: 0.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCNC(=O)c1ccccn1
  • InChi: 1S/C10H12N2O3/c13-9(14)5-3-7-12-10(15)8-4-1-2-6-11-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14)
  • InChiKey: NVTNBNRDGWKCAZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[oxo-(2-pyridyl)methyl]amino]butanoic acid
  • 4-(pyridine-2-carbonylamino)butyric acid
  • 4-(pyridin-2-ylcarbonylamino)butanoic acid
  • STOCK1S-06072
  • MLS000391996
  • CBDivE_012660
  • SMR000102516

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni hypothetical protein 0.0205 0.5736 0.5736
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.031 0.9319 0.9302
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0098 0.2091 0.2091
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2747 0.2576
Brugia malayi Isocitrate dehydrogenase 0.0085 0.1653 0.1653
Loa Loa (eye worm) isocitrate dehydrogenase 0.0085 0.1653 0.1456
Brugia malayi photoreceptor-specific nuclear receptor 0.0256 0.7505 0.7505
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.031 0.9319 0.9319
Loa Loa (eye worm) latrophilin receptor protein 2 0.0098 0.2091 0.1904
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0231 0.0231
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0098 0.2091 0.2091
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0098 0.2091 0.2091
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0085 0.1653 0.6183
Echinococcus granulosus GPCR family 2 0.0098 0.2091 0.2091
Trypanosoma brucei PAB1-binding protein , putative 0.0111 0.2532 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0231 0.0231
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0329 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0231 0.0231
Brugia malayi latrophilin 2 splice variant baaae 0.0212 0.5973 0.5973
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.005 0.0444 0.0444
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1653 0.6183
Echinococcus multilocularis tar DNA binding protein 0.0329 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0098 0.2091 0.2091
Echinococcus multilocularis isocitrate dehydrogenase 0.0085 0.1653 0.1653
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1653 0.1653
Plasmodium vivax ataxin-2 like protein, putative 0.0111 0.2532 1
Mycobacterium ulcerans glutaminase 0.028 0.8314 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2747 0.2576
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0231 0.5
Brugia malayi hypothetical protein 0.0111 0.2532 0.2532
Echinococcus granulosus tar DNA binding protein 0.0329 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0085 0.1653 0.1653
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0085 0.1653 0.6183
Echinococcus multilocularis GPCR, family 2 0.0098 0.2091 0.2091
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1653 0.1653
Brugia malayi Latrophilin receptor protein 2 0.0098 0.2091 0.2091
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0085 0.1653 0.1777
Leishmania major hypothetical protein, conserved 0.0111 0.2532 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0085 0.1653 0.1653
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1653 0.1653
Echinococcus granulosus geminin 0.0205 0.5736 0.5736
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8235 1
Schistosoma mansoni hypothetical protein 0.005 0.0444 0.0444
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1653 0.6183
Schistosoma mansoni hypothetical protein 0.0098 0.2091 0.2091
Brugia malayi RNA recognition motif domain containing protein 0.0329 1 1
Trichomonas vaginalis glutaminase, putative 0.028 0.8314 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0085 0.1653 0.6183
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1653 0.6183
Schistosoma mansoni tar DNA-binding protein 0.0329 1 1
Schistosoma mansoni hypothetical protein 0.0212 0.5973 0.5973
Loa Loa (eye worm) glutaminase 0.028 0.8314 0.8274
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Brugia malayi isocitrate dehydrogenase 0.0085 0.1653 0.1653
Schistosoma mansoni hypothetical protein 0.0205 0.5736 0.5736
Schistosoma mansoni tar DNA-binding protein 0.0329 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0085 0.1653 0.1653
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0085 0.1653 0.6183
Loa Loa (eye worm) hypothetical protein 0.0212 0.5973 0.5878
Brugia malayi beta-lactamase family protein 0.0043 0.0231 0.0231
Brugia malayi glutaminase DH11.1 0.028 0.8314 0.8314
Loa Loa (eye worm) hypothetical protein 0.0098 0.2091 0.1904
Schistosoma mansoni tar DNA-binding protein 0.0329 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0231 0.0231
Plasmodium falciparum ataxin-2 like protein, putative 0.0111 0.2532 1
Onchocerca volvulus 0.0043 0.0231 0.5
Loa Loa (eye worm) RNA binding protein 0.0329 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0111 0.2532 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.031 0.9319 0.9302
Brugia malayi MH2 domain containing protein 0.0117 0.2747 0.2747
Loa Loa (eye worm) hypothetical protein 0.0256 0.7505 0.7446
Echinococcus multilocularis geminin 0.0205 0.5736 0.5736
Schistosoma mansoni hypothetical protein 0.0098 0.2091 0.2091
Schistosoma mansoni glutaminase 0.028 0.8314 0.8314
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.005 0.0444 0.0444
Schistosoma mansoni hypothetical protein 0.0098 0.2091 0.2091
Brugia malayi hypothetical protein 0.0072 0.119 0.119
Schistosoma mansoni hypothetical protein 0.0098 0.2091 0.2091
Loa Loa (eye worm) hypothetical protein 0.0111 0.2532 0.2355
Toxoplasma gondii LsmAD domain-containing protein 0.0111 0.2532 1
Loa Loa (eye worm) glutaminase 2 0.028 0.8314 0.8274
Brugia malayi beta-lactamase 0.0043 0.0231 0.0231
Brugia malayi Calcitonin receptor-like protein seb-1 0.031 0.9319 0.9319
Schistosoma mansoni tar DNA-binding protein 0.0329 1 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0231 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0111 0.2532 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0231 0.0231
Trypanosoma cruzi PAB1-binding protein , putative 0.0111 0.2532 1
Toxoplasma gondii isocitrate dehydrogenase 0.0085 0.1653 0.6183
Onchocerca volvulus 0.0043 0.0231 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0231 0.0231
Loa Loa (eye worm) TAR-binding protein 0.0329 1 1
Onchocerca volvulus 0.0043 0.0231 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0098 0.2091 0.2091
Schistosoma mansoni tar DNA-binding protein 0.0329 1 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Brugia malayi TAR-binding protein 0.0329 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1095 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 31.6228 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) 36.6257 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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