Detailed information for compound 1345369

Basic information

Technical information
  • TDR Targets ID: 1345369
  • Name: T5331817
  • MW: 451.899 | Formula: C20H19ClFN3O4S
  • H donors: 0 H acceptors: 4 LogP: 2.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1N1C(=O)CC(C1=O)N1CCN(CC1)S(=O)(=O)c1ccccc1F
  • InChi: 1S/C20H19ClFN3O4S/c21-14-5-1-3-7-16(14)25-19(26)13-17(20(25)27)23-9-11-24(12-10-23)30(28,29)18-8-4-2-6-15(18)22/h1-8,17H,9-13H2
  • InChiKey: BEHFPEZQWDYLGD-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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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 cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Brugia malayi hypothetical protein 0.0043 0.0687 0.0687
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.0044 0.0222
Brugia malayi Papain family cysteine protease containing protein 0.0037 0.0044 0.0044
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0687 0.0645
Onchocerca volvulus 0.0057 0.1985 1
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0055 0.1752 0.1752
Trypanosoma cruzi cysteine peptidase, putative 0.0057 0.1985 0.1985
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Entamoeba histolytica hypothetical protein 0.0043 0.0687 0.346
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Trypanosoma cruzi cysteine peptidase, putative 0.0057 0.1985 0.1985
Brugia malayi Cathepsin L-like precursor 0.0057 0.1985 0.1985
Trypanosoma cruzi cysteine peptidase, putative 0.0057 0.1985 0.1985
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Entamoeba histolytica cysteine protease, putative 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Onchocerca volvulus 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Onchocerca volvulus 0.0057 0.1985 1
Onchocerca volvulus 0.0057 0.1985 1
Leishmania major cysteine peptidase A (CPA) 0.0057 0.1985 1
Brugia malayi Cathepsin L-like precursor 0.0057 0.1985 0.1985
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0057 0.1985 1
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Schistosoma mansoni cathepsin F (C01 family) 0.0057 0.1985 0.1985
Brugia malayi Cathepsin L-like precursor 0.0057 0.1985 0.1985
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0037 0.0044 0.0044
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.0044 0.0222
Entamoeba histolytica cysteine proteinase 1, putative 0.0037 0.0044 0.0222
Entamoeba histolytica cysteine proteinase 2 0.0037 0.0044 0.0222
Loa Loa (eye worm) hypothetical protein 0.0057 0.1985 0.1985
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Onchocerca volvulus 0.0057 0.1985 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0057 0.1985 0.1949
Loa Loa (eye worm) ctsf protein 0.0057 0.1985 0.1985
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Giardia lamblia Cathepsin B precursor 0.0055 0.1752 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0057 0.1985 0.1985
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 1 1
Brugia malayi Cathepsin L-like precursor 0.0057 0.1985 0.1985
Trypanosoma cruzi cysteine proteinase, putative 0.0037 0.0044 0.0044
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0057 0.1985 1
Echinococcus multilocularis cathepsin b 0.0142 1 1
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0055 0.1752 0.1752
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Onchocerca volvulus Cathepsin L homolog 0.0057 0.1985 1
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Entamoeba histolytica cysteine proteinase, putative 0.0057 0.1985 1
Brugia malayi Papain family cysteine protease containing protein 0.0037 0.0044 0.0044
Trypanosoma cruzi cysteine proteinase, putative 0.0037 0.0044 0.0044
Echinococcus multilocularis cathepsin L cysteine protease 0.0057 0.1985 0.1949
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0687 0.0687
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Echinococcus granulosus cathepsin b 0.0142 1 1
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0142 1 1
Trypanosoma cruzi cysteine protease, putative 0.0037 0.0044 0.0044
Echinococcus granulosus cathepsin l1 0.0057 0.1985 0.1985
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0057 0.1985 1
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.0044 0.0222
Loa Loa (eye worm) fibroinase 0.0057 0.1985 0.1985
Onchocerca volvulus 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0687 0.0687
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Echinococcus granulosus cysteine protease 0.0037 0.0044 0.0044
Echinococcus granulosus cathepsin L cysteine proteinase 0.0057 0.1985 0.1985
Schistosoma mansoni hypothetical protein 0.0043 0.0687 0.0687
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0057 0.1985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Echinococcus multilocularis cysteine protease 0.0057 0.1985 0.1949
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0057 0.1985 0.1985
Trypanosoma cruzi cysteine peptidase, putative 0.0037 0.0044 0.0044
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 1 1
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0057 0.1985 1
Echinococcus multilocularis cysteine protease 0.0057 0.1985 0.1949
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Entamoeba histolytica hypothetical protein 0.0043 0.0687 0.346
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.0044 0.0222
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0057 0.1985 0.1949
Toxoplasma gondii cathepsin CPL 0.0057 0.1985 1
Entamoeba histolytica hypothetical protein 0.0043 0.0687 0.346
Brugia malayi Cathepsin L-like precursor 0.0057 0.1985 0.1985
Echinococcus granulosus cathepsin L cysteine protease 0.0037 0.0044 0.0044
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.0044 0.0222
Giardia lamblia Cathepsin B precursor 0.0055 0.1752 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0037 0.0044 0.0044
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Trypanosoma cruzi cruzipain precursor, putative 0.0057 0.1985 0.1985
Trypanosoma brucei cysteine peptidase C (CPC) 0.0055 0.1752 0.8803
Echinococcus multilocularis cathepsin L cysteine protease 0.0057 0.1985 0.1949
Plasmodium vivax vivapain-2 0.0057 0.1985 1
Brugia malayi Cathepsin L-like precursor 0.0057 0.1985 0.1985
Onchocerca volvulus Cathepsin F homolog 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Onchocerca volvulus Cathepsin L homolog 0.0057 0.1985 1
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Giardia lamblia Cathepsin B precursor 0.0055 0.1752 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0057 0.1985 0.1985
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.0044 0.0222
Loa Loa (eye worm) cathepsin B 0.0055 0.1752 0.1752
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Loa Loa (eye worm) hypothetical protein 0.0142 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0055 0.1752 0.8829
Brugia malayi Papain family cysteine protease containing protein 0.0057 0.1985 0.1985
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0057 0.1985 1
Leishmania major cathepsin L-like protease 0.0057 0.1985 1
Entamoeba histolytica cysteine proteinase, putative 0.0057 0.1985 1
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Echinococcus multilocularis cathepsin b 0.0142 1 1
Echinococcus granulosus cathepsin L 0.0037 0.0044 0.0044
Loa Loa (eye worm) cysteine protease 0.0057 0.1985 0.1985
Entamoeba histolytica cysteine protease, putative 0.0037 0.0044 0.0222
Onchocerca volvulus 0.0057 0.1985 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0037 0.0044 0.0044
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0057 0.1985 1
Entamoeba histolytica hypothetical protein 0.0043 0.0687 0.346
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0057 0.1985 0.1985
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0057 0.1985 0.1985
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0142 1 1
Plasmodium vivax vivapain-2 0.0057 0.1985 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0037 0.0044 0.0044
Echinococcus granulosus cathepsin b 0.0142 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 13.1154 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) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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