Detailed information for compound 1452964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.343 | Formula: C19H16F3N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)Cn1c(=O)oc2c1cccc2)C
  • InChi: 1S/C19H16F3N3O4/c1-24(10-16(26)23-13-7-3-2-6-12(13)19(20,21)22)17(27)11-25-14-8-4-5-9-15(14)29-18(25)28/h2-9H,10-11H2,1H3,(H,23,26)
  • InChiKey: BPUHQIWXPYHFJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Smad4 0.0134 0.0316 0.0478
Echinococcus granulosus tar DNA binding protein 0.0663 0.3125 0.8107
Loa Loa (eye worm) latrophilin receptor protein 2 0.0437 0.1926 0.1926
Loa Loa (eye worm) hypothetical protein 0.0796 0.3831 0.3831
Schistosoma mansoni smad1 5 8 and 0.0134 0.0316 0.0478
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 0.5
Schistosoma mansoni tar DNA-binding protein 0.0663 0.3125 0.6698
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0134 0.0316 0.0478
Trypanosoma cruzi PAB1-binding protein , putative 0.0286 0.1125 0.5
Schistosoma mansoni hypothetical protein 0.0128 0.0289 0.0416
Leishmania major hypothetical protein, conserved 0.0286 0.1125 0.5
Schistosoma mansoni tar DNA-binding protein 0.0663 0.3125 0.6698
Schistosoma mansoni hypothetical protein 0.0944 0.4616 1
Brugia malayi MH1 domain containing protein 0.0134 0.0316 0.0316
Echinococcus multilocularis smad 0.0134 0.0316 0.0578
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0522 0.2376 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.1125 0.1125
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0128 0.0289 0.0504
Echinococcus granulosus mothers against decapentaplegic 5 0.0134 0.0316 0.0578
Loa Loa (eye worm) hypothetical protein 0.0477 0.2138 0.2138
Brugia malayi RNA binding protein 0.0663 0.3125 0.3125
Loa Loa (eye worm) MH1 domain-containing protein 0.0134 0.0316 0.0316
Loa Loa (eye worm) Smad1 0.0134 0.0316 0.0316
Brugia malayi Calcitonin receptor-like protein seb-1 0.1381 0.6934 0.6934
Schistosoma mansoni hypothetical protein 0.0437 0.1926 0.4043
Echinococcus granulosus peptidase Clp S14 family 0.0522 0.2376 0.61
Schistosoma mansoni tar DNA-binding protein 0.0663 0.3125 0.6698
Echinococcus multilocularis mothers against decapentaplegic 5 0.0134 0.0316 0.0578
Schistosoma mansoni tar DNA-binding protein 0.0663 0.3125 0.6698
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0796 0.3831 1
Loa Loa (eye worm) transcription factor SMAD2 0.196 1 1
Brugia malayi TAR-binding protein 0.0663 0.3125 0.3125
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1381 0.6934 0.6934
Plasmodium falciparum ataxin-2 like protein, putative 0.0286 0.1125 0.0223
Loa Loa (eye worm) TAR-binding protein 0.0663 0.3125 0.3125
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0437 0.1926 0.4894
Echinococcus granulosus GPCR family 2 0.0437 0.1926 0.4894
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 0.5
Brugia malayi hypothetical protein 0.0477 0.2138 0.2138
Trypanosoma cruzi PAB1-binding protein , putative 0.0286 0.1125 0.5
Brugia malayi Smad1 0.0134 0.0316 0.0316
Schistosoma mansoni smad 0.0134 0.0316 0.0478
Schistosoma mansoni hypothetical protein 0.0437 0.1926 0.4043
Brugia malayi MH2 domain containing protein 0.0134 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0437 0.1926 0.1926
Brugia malayi hypothetical protein 0.0286 0.1125 0.1125
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0796 0.3831 1
Brugia malayi Latrophilin receptor protein 2 0.0437 0.1926 0.1926
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0134 0.0316 0.0578
Schistosoma mansoni smad1 5 8 and 0.0134 0.0316 0.0478
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.0101 0.0101
Loa Loa (eye worm) RNA binding protein 0.0663 0.3125 0.3125
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0796 0.3831 1
Loa Loa (eye worm) MH2 domain-containing protein 0.196 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0286 0.1125 0.0223
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1381 0.6934 0.6934
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0437 0.1926 0.1926
Echinococcus multilocularis tar DNA binding protein 0.0663 0.3125 0.8107
Brugia malayi RNA recognition motif domain containing protein 0.0663 0.3125 0.3125
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.0101 0.0101
Trypanosoma brucei PAB1-binding protein , putative 0.0286 0.1125 0.5
Echinococcus multilocularis GPCR, family 2 0.0437 0.1926 0.4894
Brugia malayi hypothetical protein 0.0185 0.0588 0.0588
Echinococcus multilocularis peptidase Clp (S14 family) 0.0522 0.2376 0.61
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0663 0.3125 0.3125
Brugia malayi Probable ClpP-like protease 0.0796 0.3831 0.3831
Brugia malayi MH2 domain containing protein 0.0134 0.0316 0.0316
Onchocerca volvulus 0.0477 0.2138 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0437 0.1926 0.4894
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0437 0.1926 0.4894
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0522 0.2376 0.4744
Loa Loa (eye worm) hypothetical protein 0.0944 0.4616 0.4616
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.0316 0.0316
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0437 0.1926 0.4894
Plasmodium vivax ataxin-2 like protein, putative 0.0286 0.1125 0.0223
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 0.5
Loa Loa (eye worm) hypothetical protein 0.1381 0.6934 0.6934
Schistosoma mansoni peptidase Clp (S14 family) 0.0796 0.3831 0.8262
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0796 0.3831 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0128 0.0289 0.0504
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0796 0.3831 1
Schistosoma mansoni hypothetical protein 0.0437 0.1926 0.4043
Brugia malayi latrophilin 2 splice variant baaae 0.0944 0.4616 0.4616
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0522 0.2376 0.5
Brugia malayi MH1 domain containing protein 0.0134 0.0316 0.0316
Plasmodium falciparum ataxin-2 like protein, putative 0.0286 0.1125 0.0223
Echinococcus granulosus Smad4 0.0134 0.0316 0.0578
Echinococcus multilocularis Smad4 0.0134 0.0316 0.0578
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 1
Echinococcus granulosus smad 0.0134 0.0316 0.0578
Schistosoma mansoni tar DNA-binding protein 0.0663 0.3125 0.6698
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0796 0.3831 0.5
Schistosoma mansoni hypothetical protein 0.0437 0.1926 0.4043
Echinococcus granulosus TGF beta signal transducer SmadC 0.0134 0.0316 0.0578
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0796 0.3831 1
Schistosoma mansoni smad1 5 8 and 0.0134 0.0316 0.0478

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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