Detailed information for compound 168819

Basic information

Technical information
  • TDR Targets ID: 168819
  • Name: 2-[4-(2-chloroacetyl)phenoxy]acetic acid
  • MW: 228.629 | Formula: C10H9ClO4
  • H donors: 1 H acceptors: 3 LogP: 1.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)c1ccc(cc1)OCC(=O)O
  • InChi: 1S/C10H9ClO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)
  • InChiKey: NWSHRVVVVVDAFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(2-chloro-1-oxoethyl)phenoxy]acetic acid
  • 2-[4-(2-chloroethanoyl)phenoxy]ethanoic 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0064 0.2772
Trypanosoma brucei trypanothione reductase 0.0056 0.0039 0.1696
Loa Loa (eye worm) hypothetical protein 0.0178 0.0232 0.687
Brugia malayi hypothetical protein 0.006 0.0047 0.1377
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0037 0.001 0.0408
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0005 0.0217
Echinococcus multilocularis thioredoxin glutathione reductase 0.0056 0.0039 0.1698
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0178 0.0233 1
Trypanosoma cruzi trypanothione reductase, putative 0.0056 0.0039 0.1696
Mycobacterium tuberculosis Hypothetical protein 0.006 0.0047 0.0028
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0093 0.0098 0.4219
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0178 0.0233 1
Onchocerca volvulus 0.0037 0.001 0.0063
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0007 0.0305
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0037 0.001 0.0108
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0126 0.0151 0.0132
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0126 0.0151 0.6399
Echinococcus multilocularis serotonin transporter 0.0178 0.0232 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0127 0.0152 0.0133
Loa Loa (eye worm) hypothetical protein 0.0093 0.0098 0.2902
Chlamydia trachomatis cysteine--tRNA ligase 0.0093 0.0098 0.1472
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0201 0.027 0.4548
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0178 0.0233 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0126 0.0151 0.0132
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0007 0.0305
Loa Loa (eye worm) glutathione reductase 0.0056 0.0039 0.1167
Loa Loa (eye worm) dihydrofolate reductase 0.0052 0.0033 0.0976
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0064 0.2545
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0178 0.0233 1
Loa Loa (eye worm) thioredoxin reductase 0.0056 0.0039 0.1167
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0093 0.0098 0.0089
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0052 0.0033 0.0024
Brugia malayi Thioredoxin reductase 0.0056 0.0039 0.1167
Brugia malayi Pre-SET motif family protein 0.0245 0.0338 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0007 0.0305
Echinococcus granulosus thioredoxin glutathione reductase 0.0056 0.0039 0.1698
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0052 0.0033 0.0014
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0037 0.001 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0047 0.1189
Loa Loa (eye worm) hypothetical protein 0.0037 0.001 0.0281
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0873 0.133 0.1322
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0201 0.027 0.535
Onchocerca volvulus 0.0126 0.0151 0.3748
Plasmodium falciparum cysteine--tRNA ligase 0.0093 0.0098 0.4219
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0064 0.2772
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0007 0.0304
Onchocerca volvulus 0.0279 0.0392 1
Plasmodium vivax thioredoxin reductase, putative 0.0056 0.0039 0.1696
Echinococcus granulosus serotonin transporter 0.0178 0.0232 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0037 0.001 0.0409
Mycobacterium tuberculosis Probable oxidoreductase 0.0141 0.0174 0.0156
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0093 0.0098 0.4219
Giardia lamblia Cysteinyl-tRNA synthetase 0.0093 0.0098 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0141 0.0174 0.0156
Mycobacterium ulcerans glycosyltransferase 0.0043 0.0019 0.001
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0037 0.001 0.0968
Mycobacterium tuberculosis Probable dehydrogenase 0.0127 0.0152 0.0133
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0968
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0178 0.0232 0.687
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0064 0.0055
Schistosoma mansoni dihydrofolate reductase 0.0052 0.0033 0.1151
Loa Loa (eye worm) thymidylate synthase 0.0126 0.0151 0.4471
Echinococcus granulosus cysteinyl tRNA synthetase 0.0093 0.0098 0.4224
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0093 0.0098 0.4043
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0093 0.0098 0.4219
Loa Loa (eye worm) solute carrier family 6 member 4 0.0178 0.0232 0.687
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0178 0.0233 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0093 0.0098 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0037 0.001 0.0408
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0148 0.0185 0.0166
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0093 0.0098 0.2902
Loa Loa (eye worm) norepinephrine transporter 0.0178 0.0232 0.687
Mycobacterium tuberculosis Probable reductase 0.0127 0.0152 0.0133
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0064 0.0045
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0178 0.0233 1
Brugia malayi Dihydrofolate reductase 0.0052 0.0033 0.0976
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.636 1 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0093 0.0098 0.4219
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0093 0.0098 0.2902
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0052 0.0033 0.0014
Echinococcus granulosus thymidylate synthase 0.0126 0.0151 0.6508
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0064 0.0055
Echinococcus granulosus leucyl tRNA synthetase 0.0093 0.0098 0.4224
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0127 0.0152 0.0133
Loa Loa (eye worm) serotonin transporter b 0.0178 0.0232 0.687
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0332 0.0476 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0127 0.0152 0.0133
Plasmodium vivax SET domain protein, putative 0.0035 0.0007 0.0304
Toxoplasma gondii thioredoxin reductase 0.0056 0.0039 0.1696
Schistosoma mansoni sodium/chloride dependent transporter 0.0178 0.0232 1
Trichomonas vaginalis set domain proteins, putative 0.0279 0.0392 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0178 0.0232 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0056 0.0039 0.002
Echinococcus multilocularis thymidylate synthase 0.0126 0.0151 0.6508
Onchocerca volvulus 0.0093 0.0098 0.2368
Echinococcus granulosus dihydrofolate reductase 0.0052 0.0033 0.1421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0245 0.0338 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0064 0.0055
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0037 0.001 0.0108
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0037 0.001 0.0409
Brugia malayi glutathione reductase 0.0056 0.0039 0.1167
Onchocerca volvulus 0.0178 0.0232 0.5858
Loa Loa (eye worm) hypothetical protein 0.0178 0.0232 0.687
Brugia malayi Pre-SET motif family protein 0.0035 0.0007 0.0209
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0873 0.133 0.1314
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0064 0.2545
Loa Loa (eye worm) hypothetical protein 0.0178 0.0232 0.687
Brugia malayi thymidylate synthase 0.0126 0.0151 0.4471
Plasmodium vivax cysteine--tRNA ligase, putative 0.0093 0.0098 0.4219
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0201 0.027 0.1393
Treponema pallidum sodium- and chloride- dependent transporter 0.0178 0.0232 0.3555
Plasmodium vivax glutathione reductase, putative 0.0056 0.0039 0.1696
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0127 0.0152 0.0133
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0148 0.0185 0.0166
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0141 0.0174 0.0156
Echinococcus multilocularis dihydrofolate reductase 0.0052 0.0033 0.1421
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0201 0.027 0.0261
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0093 0.0098 0.4043
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0064 0.2769
Plasmodium falciparum glutathione reductase 0.0056 0.0039 0.1696
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0093 0.0098 0.2506
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0873 0.133 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0332 0.0476 1
Mycobacterium ulcerans thymidylate synthase 0.0126 0.0151 0.0142
Loa Loa (eye worm) hypothetical protein 0.0035 0.0007 0.0209
Plasmodium falciparum thioredoxin reductase 0.0056 0.0039 0.1696
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0873 0.133 0.1314
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0064 0.2769
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.006 0.0047 0.2002
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.636 1 1
Plasmodium falciparum cysteine--tRNA ligase 0.0093 0.0098 0.4219
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0093 0.0098 0.4224
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0037 0.001 0.0281
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0141 0.0174 0.0156
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0127 0.0152 0.0133
Leishmania major cysteinyl-tRNA synthetase, putative 0.0093 0.0098 0.4219
Leishmania major trypanothione reductase 0.0056 0.0039 0.1696
Brugia malayi dihydrofolate reductase family protein 0.0052 0.0033 0.0976

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2500 uM Dissociation constant of the compound towards Protein-tyrosine phosphatase 1B ChEMBL. 12372498
Ki (binding) = 2500 uM Dissociation constant of the compound towards Protein-tyrosine phosphatase 1B ChEMBL. 12372498
kinact (binding) = 1.8 min-1 First-order rate constant (K inact) for conversion of the ExI complex (Protein-tyrosine phosphatase 1B -inhibitor complex) into the covalent adduct, EI was determimed using PNP as substrate ChEMBL. 12372498
kinact (binding) = 1.8 min-1 First-order rate constant (K inact) for conversion of the ExI complex (Protein-tyrosine phosphatase 1B -inhibitor complex) into the covalent adduct, EI was determimed using PNP as substrate ChEMBL. 12372498
Ratio (binding) = 710 M-1 min-1 Ratio between dissociation constant and First-order rate constant (Ki / K inact) was determined ChEMBL. 12372498
Ratio (binding) = 710 M-1 min-1 Ratio between dissociation constant and First-order rate constant (Ki / K inact) was determined ChEMBL. 12372498

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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