Detailed information for compound 1413289

Basic information

Technical information
  • TDR Targets ID: 1413289
  • Name: 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino] -3-(2-chlorophenyl)propanoic acid
  • MW: 454.671 | Formula: C15H11BrClF2NO4S
  • H donors: 2 H acceptors: 4 LogP: 3.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(c1ccccc1Cl)NS(=O)(=O)c1c(F)cc(cc1Br)F
  • InChi: 1S/C15H11BrClF2NO4S/c16-10-5-8(18)6-12(19)15(10)25(23,24)20-13(7-14(21)22)9-3-1-2-4-11(9)17/h1-6,13,20H,7H2,(H,21,22)
  • InChiKey: JLGOKZXHLCJZAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-bromo-4,6-difluoro-phenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
  • 3-[(2-bromo-4,6-difluoro-phenyl)sulfonylamino]-3-(2-chlorophenyl)propionic acid
  • MLS001002686
  • SMR000369201
  • T5380099

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 histone deacetylase, putative 0.0482 0.1077 0.7521
Schistosoma mansoni histone deacetylase hda2 0.0514 0.1154 0.8113
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0047 0.0031 0.0215
Loa Loa (eye worm) hypothetical protein 0.0232 0.0476 0.3348
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.004 0.0012 0.0087
Brugia malayi histone deacetylase 11 0.025 0.0518 0.3644
Plasmodium falciparum histone deacetylase 1 0.0625 0.1422 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0047 0.0031 0.0215
Trypanosoma brucei histone deacetylase 1 0.0625 0.1422 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0047 0.0031 0.0215
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0053 0.0045 0.0103
Leishmania major histone deacetylase, putative 0.0625 0.1422 1
Echinococcus multilocularis histone deacetylase 0.0482 0.1077 0.7574
Schistosoma mansoni histone deacetylase 0.0625 0.1422 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0625 0.1422 1
Brugia malayi histone deacetylase 1 (HD1) 0.0625 0.1422 1
Loa Loa (eye worm) histone deacetylase 11 0.025 0.0518 0.3644
Schistosoma mansoni histone deacetylase 4 5 0.0482 0.1077 0.7574
Brugia malayi Histone deacetylase 1 0.0625 0.1422 1
Toxoplasma gondii histone deacetylase HDAC3 0.0625 0.1422 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.1422 1
Plasmodium falciparum histone deacetylase 2 0.0482 0.1077 0.7521
Trypanosoma cruzi histone deacetylase, putative 0.025 0.0518 0.3504
Echinococcus multilocularis histone deacetylase 1 0.0625 0.1422 1
Trypanosoma cruzi histone deacetylase, putative 0.025 0.0518 0.3504
Loa Loa (eye worm) hypothetical protein 0.025 0.0518 0.3644
Brugia malayi Histone deacetylase family protein 0.0482 0.1077 0.7574
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0053 0.0045 0.0103
Plasmodium vivax histone deacetylase, putative 0.0482 0.1077 0.7521
Leishmania major histone deacetylase, putative 0.0482 0.1077 0.7521
Echinococcus granulosus histone deacetylase 6 0.0482 0.1077 0.7574
Echinococcus granulosus histone deacetylase 7 0.0482 0.1077 0.7574
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0053 0.0045 0.0103
Trypanosoma cruzi histone deacetylase 1, putative 0.0625 0.1422 1
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0053 0.0045 0.0316
Schistosoma mansoni histone deacetylase 0.0625 0.1422 1
Schistosoma mansoni histone deacetylase 1 2 3 0.025 0.0518 0.3644
Echinococcus multilocularis histone deacetylase 7 0.0482 0.1077 0.7574
Plasmodium falciparum histone deacetylase, putative 0.0482 0.1077 0.7521
Onchocerca volvulus 0.004 0.0012 0.0239
Trypanosoma brucei histone deacetylase 2 0.025 0.0518 0.3504
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0047 0.0031 0.0215
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.1422 1
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4189 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.1422 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.1422 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.1422 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0053 0.0045 0.0103
Loa Loa (eye worm) hypothetical protein 0.0625 0.1422 1
Toxoplasma gondii hypothetical protein 0.0087 0.0126 0.0687
Brugia malayi UDP galactose 4'-epimerase 0.0053 0.0045 0.0316
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4142 0.9887 1
Leishmania major histone deacetylase, putative 0.0482 0.1077 0.7521
Trypanosoma cruzi histone deacetylase, putative 0.0482 0.1077 0.7521
Trypanosoma brucei histone deacetylase 4 0.0482 0.1077 0.7521
Toxoplasma gondii histone deacetylase HDAC5 0.025 0.0518 0.3504
Loa Loa (eye worm) histone deacetylase 0.0482 0.1077 0.7574
Entamoeba histolytica histone deacetylase, putative 0.0625 0.1422 1
Echinococcus granulosus UDP glucose 4 epimerase 0.0053 0.0045 0.0316
Echinococcus multilocularis histone deacetylase 6 0.0482 0.1077 0.7574
Brugia malayi Disco-interacting protein 2 homolog 0.004 0.0012 0.0087
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0047 0.0031 0.0215
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0053 0.0045 0.0103
Loa Loa (eye worm) histone deacetylase 7A 0.0482 0.1077 0.7574
Loa Loa (eye worm) histone deacetylase 1 0.0625 0.1422 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0625 0.1422 1
Brugia malayi histone deacetylase 3 (HD3) 0.0625 0.1422 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.1422 1
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0053 0.0045 0.0103
Toxoplasma gondii histone deacetylase HDAC1 0.0482 0.1077 0.7521
Trypanosoma brucei UDP-galactose 4-epimerase 0.0051 0.004 0.007
Plasmodium vivax histone deacetylase, putative 0.025 0.0518 0.3504
Echinococcus granulosus histone deacetylase 0.0482 0.1077 0.7574
Plasmodium vivax histone deacetylase 1, putative 0.0625 0.1422 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.025 0.0518 1
Echinococcus granulosus histone deacetylase 3 0.0625 0.1422 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0625 0.1422 1
Echinococcus granulosus histone deacetylase 1 0.0625 0.1422 1
Echinococcus multilocularis histone deacetylase 6 0.0482 0.1077 0.7574
Echinococcus multilocularis histone deacetylase 3 0.0625 0.1422 1
Leishmania major udp-glc 4-epimerase, putative 0.0051 0.004 0.007
Giardia lamblia Histone deacetylase 0.0625 0.1422 1
Echinococcus multilocularis UDP glucose 4 epimerase 0.0053 0.0045 0.0316
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0087
Schistosoma mansoni UDP-glucose 4-epimerase 0.0053 0.0045 0.0316
Echinococcus multilocularis histone deacetylase 6 0.0514 0.1154 0.8113
Echinococcus granulosus histone deacetylase 6 0.0482 0.1077 0.7574
Echinococcus granulosus histone deacetylase 8 0.025 0.0518 0.3644
Echinococcus multilocularis disco interacting protein 2 0.004 0.0012 0.0087
Toxoplasma gondii histone deacetylase HDAC4 0.025 0.0518 0.3504
Brugia malayi Histone deacetylase family protein 0.0482 0.1077 0.7574
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0625 0.1422 1
Trypanosoma cruzi histone deacetylase, putative 0.0482 0.1077 0.7521
Echinococcus multilocularis histone deacetylase 8 0.025 0.0518 0.3644
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0053 0.0045 0.0103
Leishmania major histone deacetylase, putative 0.0625 0.1422 1
Trypanosoma brucei histone deacetylase 3 0.0482 0.1077 0.7521
Plasmodium vivax histone deacetylase 2, putative 0.0482 0.1077 0.7521
Loa Loa (eye worm) hypothetical protein 0.0264 0.0553 0.3887
Echinococcus granulosus disco interacting protein 2 0.004 0.0012 0.0087
Loa Loa (eye worm) histone deacetylase 3 0.0625 0.1422 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0087 0.0126 0.0687
Schistosoma mansoni histone deacetylase hda2 0.025 0.0518 0.3644
Toxoplasma gondii histone deacetylase HDAC2 0.0625 0.1422 1
Trypanosoma cruzi histone deacetylase, putative 0.0482 0.1077 0.7521
Echinococcus granulosus histone deacetylase 6 0.0514 0.1154 0.8113
Schistosoma mansoni histone deacetylase 4 5 0.0482 0.1077 0.7574
Giardia lamblia UDP-glucose 4-epimerase 0.0051 0.004 0.007

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 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) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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