Detailed information for compound 335770

Basic information

Technical information
  • TDR Targets ID: 335770
  • Name: 4-[bis(2-iodoethyl)amino]-2,3,5,6-tetrafluoro benzoic acid
  • MW: 516.997 | Formula: C11H9F4I2NO2
  • H donors: 1 H acceptors: 2 LogP: 4.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: ICCN(c1c(F)c(F)c(c(c1F)F)C(=O)O)CCI
  • InChi: 1S/C11H9F4I2NO2/c12-6-5(11(19)20)7(13)9(15)10(8(6)14)18(3-1-16)4-2-17/h1-4H2,(H,19,20)
  • InChiKey: KWDNVKVXGKGACU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[bis(2-iodoethyl)amino]-2,3,5,6-tetrafluoro-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
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Schistosoma mansoni serine-rich repeat protein 0.0086 0.0477 0.1189
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0163 0.1113 0.1013
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0163 0.1113 0.2564
Echinococcus granulosus voltage dependent calcium channel subunit 0.0365 0.2788 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.008 0.0431 0.1076
Trichomonas vaginalis conserved hypothetical protein 0.1237 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0124 0.079 0.1971
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0163 0.1113 0.3993
Loa Loa (eye worm) hypothetical protein 0.0163 0.1113 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0163 0.1113 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0124 0.079 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0116 0.1015
Loa Loa (eye worm) carbonic anhydrase 3 0.0124 0.079 0.7093
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0042 0.0116 0.0416
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0042 0.0116 0.1041
Echinococcus granulosus dna polymerase kappa 0.0042 0.0111 0.04
Entamoeba histolytica carbonic anhydrase, putative 0.0512 0.4007 1
Onchocerca volvulus 0.0207 0.1481 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0042 0.0116 0.0005
Echinococcus multilocularis carbonic anhydrase II 0.0124 0.079 0.2832
Brugia malayi polk-prov protein 0.0032 0.0028 0.0248
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0042 0.0116 0.0416
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0042 0.0116 0.1158
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0111 0.0955
Echinococcus granulosus carbonic anhydrase II 0.0124 0.079 0.2832
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Loa Loa (eye worm) hypothetical protein 0.0032 0.0028 0.0248
Onchocerca volvulus Putative sulfate transporter 0.0207 0.1481 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0163 0.1113 0.2779
Toxoplasma gondii hypothetical protein 0.0042 0.0116 0.1517
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0033 0.004 0.0358
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0262 0.1939 0.031
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0042 0.0116 0.0416
Leishmania major carbonic anhydrase-like protein 0.0124 0.079 0.1732
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0111 0.0955
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0159 0.1085 0.2707
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0116 0.1158
Toxoplasma gondii hypothetical protein 0.0121 0.0764 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0042 0.0116 0.0416
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0042 0.0116 0.1015
Schistosoma mansoni hypothetical protein 0.0086 0.0477 0.1189
Mycobacterium ulcerans carbonic anhydrase 0.0512 0.4007 0.3983
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0033 0.004 0.0521
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0124 0.079 0.7093
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0116 0.1015
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0124 0.079 0.1971
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0124 0.079 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0042 0.0116 0.1015
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0042 0.0116 0.1158
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0111 0.1099
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0042 0.0116 0.1041
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0121 0.0764 0.066
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0987 0.7932 1
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.0056 0.0373
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0163 0.1113 0.1013
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0124 0.079 0.7093
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0111 0.0955
Schistosoma mansoni carbonic anhydrase 0.0512 0.4007 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0042 0.0116 0.1041
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0512 0.4007 1
Trichomonas vaginalis conserved hypothetical protein 0.1237 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0111 0.1099
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0057 0.0237 0.0592
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0489 0.3815 0.3344
Echinococcus granulosus voltage dependent calcium channel subunit 0.0166 0.1141 0.4092
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0163 0.1113 0.3993
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0166 0.1141 0.4092
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0163 0.1113 0.1013
Leishmania major carbonic anhydrase family protein, putative 0.0512 0.4007 1
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.0111 0.0072
Giardia lamblia Rab geranylgeranyltransferase 0.0163 0.1113 1
Echinococcus multilocularis dna polymerase kappa 0.0042 0.0111 0.04
Chlamydia trachomatis sulfate transporter 0.0033 0.004 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0124 0.079 0.7093
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0042 0.0116 0.1015
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.0111 0.0072
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0111 0.1099
Loa Loa (eye worm) hypothetical protein 0.0074 0.0375 0.3369
Trypanosoma brucei carbonic anhydrase-like protein 0.0124 0.079 1
Trypanosoma brucei unspecified product 0.0035 0.0056 0.0373
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0042 0.0116 0.1158
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0163 0.1113 1
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0042 0.0116 0.0709
Brugia malayi Cache domain containing protein 0.0074 0.0375 0.3369
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0365 0.2788 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0163 0.1113 1
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.004 0.016
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0163 0.1113 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0111 0.0955

Activities

Activity type Activity value Assay description Source Reference
Differential (functional) = 1 Ratio of IC50 of LacZ cell line to stCPG2(Q)3-expressing cell line ChEMBL. 16078849
Differential (functional) = 1 Ratio of IC50 of LacZ cell line to CPG2-expressing cell line ChEMBL. 16078849
IC50 (functional) = 57.7 uM Cytotoxicity aganist MDA MB361 cell line MDA MB 361 expressing beta-galactosidase done for 1 h with compound dissolved in DMSO ChEMBL. 16078849
IC50 (functional) = 60.5 uM Cytotoxicity aganist MDA MB361 cell line MDA MB 361 expressing stCPG2(Q)3 done for 1 h with compound dissolved in DMSO ChEMBL. 16078849
IC50 (functional) = 66.7 uM Cytotoxicity aganist MDA MB361 cell line MDA MB 361 expressing carboxypeptidase G2 done for 1 h with compound dissolved in DMSO ChEMBL. 16078849
T1/2 (ADMET) = 35 min Chemical half life period of the compound as substrates of CPG2 was determined ChEMBL. 16078849

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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