Detailed information for compound 1087517

Basic information

Technical information
  • TDR Targets ID: 1087517
  • Name: 2-[(2,6-dichlorobenzoyl)amino]pentanedioic ac id
  • MW: 320.125 | Formula: C12H11Cl2NO5
  • H donors: 3 H acceptors: 5 LogP: 1.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(Cl)cccc1Cl)NC(C(=O)O)CCC(=O)O
  • InChi: 1S/C12H11Cl2NO5/c13-6-2-1-3-7(14)10(6)11(18)15-8(12(19)20)4-5-9(16)17/h1-3,8H,4-5H2,(H,15,18)(H,16,17)(H,19,20)
  • InChiKey: DGMFARLQEAXXKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(2,6-dichlorophenyl)-oxomethyl]amino]pentanedioic acid
  • 2-[(2,6-dichlorobenzoyl)amino]glutaric acid
  • 2-[(2,6-dichlorophenyl)carbonylamino]pentanedioic acid
  • NSC137546

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
Brugia malayi beta-lactamase 0.004 0.1317 0.1586
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.1317 1
Brugia malayi beta-lactamase family protein 0.004 0.1317 0.1586
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0027 0.0792 0.092
Mycobacterium tuberculosis Probable dehydrogenase 0.0179 0.6859 0.6589
Echinococcus granulosus GPCR family 2 0.0034 0.1051 0.1323
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0352 0.0355
Toxoplasma gondii thioredoxin reductase 0.0078 0.2841 1
Echinococcus multilocularis lamin dm0 0.003 0.0912 0.1148
Mycobacterium tuberculosis Probable oxidoreductase 0.0199 0.7657 0.7456
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.1317 0.057
Brugia malayi Thioredoxin reductase 0.0078 0.2841 0.3522
Brugia malayi TAR-binding protein 0.0206 0.7943 1
Schistosoma mansoni lamin 0.003 0.0912 0.0936
Onchocerca volvulus 0.004 0.1317 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.3957 0.4936
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.1317 0.057
Echinococcus granulosus lamin dm0 0.003 0.0912 0.1148
Echinococcus multilocularis thioredoxin glutathione reductase 0.0079 0.2883 0.363
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.1051 0.1323
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1581
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.3957 0.4936
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0027 0.0792 0.0997
Schistosoma mansoni tar DNA-binding protein 0.0206 0.7943 0.8148
Mycobacterium tuberculosis Conserved protein 0.004 0.1317 0.057
Schistosoma mansoni cpg binding protein 0.0031 0.0959 0.0984
Loa Loa (eye worm) hypothetical protein 0.003 0.089 0.1039
Trypanosoma brucei trypanothione reductase 0.0078 0.2841 1
Schistosoma mansoni cpg binding protein 0.0031 0.0959 0.0984
Treponema pallidum NADH oxidase 0.0027 0.0792 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.1317 0.256
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.1317 0.057
Loa Loa (eye worm) hypothetical protein 0.0073 0.2612 0.3226
Plasmodium falciparum glutathione reductase 0.0078 0.2841 1
Schistosoma mansoni intermediate filament proteins 0.003 0.0912 0.0936
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.1317 0.1658
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.1317 0.1586
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.3957 0.4939
Brugia malayi intermediate filament protein 0.003 0.0912 0.1072
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.1051 0.1323
Mycobacterium tuberculosis Conserved protein 0.004 0.1317 0.057
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0027 0.0792 0.0997
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.1317 0.1351
Plasmodium falciparum thioredoxin reductase 0.0078 0.2841 1
Schistosoma mansoni cpg binding protein 0.003 0.0892 0.0915
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.1953 0.5664
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.1317 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.1051 0.1323
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.1317 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0179 0.6859 0.6589
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.1051 0.1323
Giardia lamblia NADH oxidase lateral transfer candidate 0.0027 0.0792 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0288 0.0274
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.1317 0.057
Echinococcus granulosus intermediate filament protein 0.003 0.0912 0.1148
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0199 0.7657 0.7456
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0072 0.0091
Echinococcus multilocularis tar DNA binding protein 0.0206 0.7943 1
Mycobacterium tuberculosis Probable hydrolase 0.004 0.1317 0.057
Mycobacterium ulcerans hypothetical protein 0.004 0.1317 1
Echinococcus granulosus tar DNA binding protein 0.0206 0.7943 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0912 0.1067
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0179 0.6859 0.6589
Loa Loa (eye worm) glutathione reductase 0.0078 0.2841 0.3518
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1581
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1581
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0078 0.2841 0.2226
Trichomonas vaginalis esterase, putative 0.004 0.1317 1
Mycobacterium ulcerans beta-lactamase 0.004 0.1317 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0288 0.0362
Schistosoma mansoni tar DNA-binding protein 0.0206 0.7943 0.8148
Loa Loa (eye worm) hypothetical protein 0.0014 0.0266 0.0246
Plasmodium vivax thioredoxin reductase, putative 0.0078 0.2841 1
Schistosoma mansoni hypothetical protein 0.0034 0.1051 0.1078
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0912 0.1067
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.2612 0.323
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1581
Loa Loa (eye worm) beta-lactamase 0.004 0.1317 0.1581
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0288 0.0362
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.1317 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0079 0.2883 0.363
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.3957 0.4939
Loa Loa (eye worm) hypothetical protein 0.0014 0.0266 0.0246
Brugia malayi glutathione reductase 0.0078 0.2841 0.3522
Schistosoma mansoni hypothetical protein 0.0034 0.1051 0.1078
Schistosoma mansoni tar DNA-binding protein 0.0206 0.7943 0.8148
Trypanosoma brucei hypothetical protein, conserved 0.004 0.1317 0.256
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0352 0.0361
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0179 0.6859 0.6589
Schistosoma mansoni hypothetical protein 0.0034 0.1051 0.1078
Leishmania major hypothetical protein, conserved 0.004 0.1317 0.256
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0206 0.7943 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.1317 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1051 0.1243
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0027 0.0792 0.5
Mycobacterium tuberculosis Probable reductase 0.0179 0.6859 0.6589
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.002 0.0504 0.0554
Echinococcus multilocularis GPCR, family 2 0.0034 0.1051 0.1323
Brugia malayi RNA binding protein 0.0206 0.7943 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.1051 0.1248
Echinococcus multilocularis lamin 0.003 0.0912 0.1148
Onchocerca volvulus 0.004 0.1317 1
Schistosoma mansoni tar DNA-binding protein 0.0206 0.7943 0.8148
Echinococcus multilocularis musashi 0.003 0.0912 0.1148
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.1317 0.1658
Schistosoma mansoni lamin 0.003 0.0912 0.0936
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0027 0.0792 0.0812
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0912 0.1072
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.1317 0.256
Mycobacterium ulcerans lipase LipD 0.004 0.1317 1
Loa Loa (eye worm) thioredoxin reductase 0.0078 0.2841 0.3518
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.1317 0.057
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0199 0.7657 0.7456
Schistosoma mansoni tar DNA-binding protein 0.0206 0.7943 0.8148
Schistosoma mansoni hypothetical protein 0.0034 0.1051 0.1078
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0179 0.6859 0.6589
Echinococcus granulosus lamin 0.003 0.0912 0.1148
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.002 0.0504 0.0554
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.1317 1
Onchocerca volvulus 0.003 0.0912 0.0485
Loa Loa (eye worm) RNA binding protein 0.0206 0.7943 1
Brugia malayi CXXC zinc finger family protein 0.003 0.0892 0.1046
Onchocerca volvulus 0.003 0.0912 0.0485
Schistosoma mansoni hypothetical protein 0.0073 0.2612 0.2679
Onchocerca volvulus 0.004 0.1317 1
Toxoplasma gondii ABC1 family protein 0.004 0.1317 0.256
Brugia malayi RNA recognition motif domain containing protein 0.0206 0.7943 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.1317 0.1351
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0027 0.0792 0.5
Mycobacterium tuberculosis Conserved protein 0.004 0.1317 0.057
Plasmodium vivax glutathione reductase, putative 0.0078 0.2841 1
Trypanosoma cruzi trypanothione reductase, putative 0.0078 0.2841 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.1051 0.1248
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0027 0.0792 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0072 0.0091
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0179 0.6859 0.8741
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.1317 0.057
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.1317 1
Brugia malayi beta-lactamase family protein 0.004 0.1317 0.1586
Loa Loa (eye worm) hypothetical protein 0.003 0.0912 0.1067
Echinococcus multilocularis cpg binding protein 0.0031 0.0959 0.1208
Plasmodium vivax hypothetical protein, conserved 0.004 0.1317 0.256
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0892 0.1041
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.2222 0.2279
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1581
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.1317 0.1581
Echinococcus granulosus cpg binding protein 0.0031 0.0959 0.1208
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.1051 0.1243
Leishmania major trypanothione reductase 0.0078 0.2841 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0199 0.7657 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1581
Loa Loa (eye worm) TAR-binding protein 0.0206 0.7943 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 73 % Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system at 100 uM by scintillation counting ChEMBL. 20006515
Inhibition (binding) = 106 % Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell system at 100 uM by scintillation counting ChEMBL. 20006515

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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