Detailed information for compound 1529335

Basic information

Technical information
  • TDR Targets ID: 1529335
  • Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]-6-nitr o-1,2-benzothiazol-3-one
  • MW: 374.722 | Formula: C14H6ClF3N2O3S
  • H donors: 0 H acceptors: 3 LogP: 4.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1n1sc2c(c1=O)ccc(c2)[N+](=O)[O-])C(F)(F)F
  • InChi: 1S/C14H6ClF3N2O3S/c15-10-4-1-7(14(16,17)18)5-11(10)19-13(21)9-3-2-8(20(22)23)6-12(9)24-19/h1-6H
  • InChiKey: RASDYYMGRVXASJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC01442063
  • A3509/0148660

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphatase, orphan 1 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative phosphatase, orphan 1 292 aa 281 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tissue type plasminogen activator 0.0052 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0052 0.006 0.006
Echinococcus granulosus gamma secretase subunit aph 1 0.0243 0.0688 0.0688
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0346 0.1029 1
Brugia malayi hypothetical protein 0.0089 0.0181 0.0181
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.1236 0.3963 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0346 0.1029 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0435 0.1323 0.1323
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0435 0.1323 0.1323
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0435 0.1323 0.1323
Entamoeba histolytica prolyl oligopeptidase family protein 0.0346 0.1029 1
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.006 0.006
Onchocerca volvulus Prolyl endopeptidase homolog 0.3066 1 1
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.0103 0.0103
Trypanosoma brucei prolyl oligopeptidase, putative 0.1236 0.3963 0.3963
Trypanosoma cruzi hypothetical protein, conserved 0.0346 0.1029 0.1029
Plasmodium falciparum plasmepsin IX 0.0091 0.0186 0.1303
Leishmania major hypothetical protein, conserved 0.0066 0.0103 0.0103
Onchocerca volvulus 0.0087 0.0174 0.0174
Giardia lamblia Alanyl dipeptidyl peptidase 0.0346 0.1029 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0346 0.1029 0.1029
Entamoeba histolytica prolyl oligopeptidase family protein 0.0346 0.1029 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0219 0.0219
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0435 0.1323 0.1323
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.272 0.8858 1
Schistosoma mansoni hypothetical protein 0.0052 0.006 0.006
Brugia malayi prolyl oligopeptidase family protein 0.0346 0.1029 0.1029
Loa Loa (eye worm) hypothetical protein 0.0346 0.1029 0.1029
Echinococcus multilocularis gamma secretase subunit aph 1 0.0243 0.0688 0.0688
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0346 0.1029 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0666 0.2083 0.2083
Schistosoma mansoni cathepsin D (A01 family) 0.0104 0.023 0.023
Entamoeba histolytica hypothetical protein, conserved 0.0346 0.1029 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0435 0.1323 0.1323
Schistosoma mansoni cathepsin D (A01 family) 0.0104 0.023 0.023
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0666 0.2083 0.2083
Onchocerca volvulus 0.0052 0.006 0.006
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.1236 0.3963 0.3963
Brugia malayi gamma-secretase subunit aph-1 0.0243 0.0688 0.0688
Plasmodium falciparum peptidase, putative 0.0346 0.1029 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0435 0.1323 0.1323
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.3066 1 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0346 0.1029 0.0975
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.1236 0.3963 0.3963
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0435 0.1323 0.1271
Leishmania major hypothetical protein, conserved 0.0052 0.006 0.006
Trypanosoma brucei Aph-1 protein, putative 0.0095 0.0199 0.0199
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.0103 0.0103
Trypanosoma cruzi Aph-1 protein, putative 0.0095 0.0199 0.0199
Trypanosoma cruzi oligopeptidase b 0.1236 0.3963 0.3963
Trypanosoma cruzi prolyl endopeptidase 0.3066 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0052 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0089 0.0181 0.0181
Trypanosoma brucei prolyl endopeptidase 0.3066 1 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0346 0.1029 0.1029
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0666 0.2083 0.2083
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0346 0.1029 1
Plasmodium vivax hypothetical protein, conserved 0.0346 0.1029 1
Trypanosoma cruzi Aph-1 protein, putative 0.0095 0.0199 0.0199
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0346 0.1029 0.1029
Echinococcus multilocularis acylamino acid releasing enzyme 0.0346 0.1029 0.1029
Brugia malayi prolyl oligopeptidase family protein 0.0346 0.1029 0.1029
Leishmania major oligopeptidase b 0.1236 0.3963 0.3963
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.1236 0.3963 0.3963
Brugia malayi Kringle domain containing protein 0.0052 0.006 0.006
Loa Loa (eye worm) TK/ROR protein kinase 0.0052 0.006 0.006
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.1236 0.3963 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0346 0.1029 0.1029
Schistosoma mansoni gamma-secretase subunit aph-1 0.0243 0.0688 0.0688
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0666 0.2083 0.2083
Trypanosoma cruzi oligopeptidase b 0.1236 0.3963 0.3963
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative 0.0066 0.0103 0.0103
Brugia malayi prolyl oligopeptidase family protein 0.0435 0.1323 0.1323
Brugia malayi prolyl oligopeptidase family protein 0.0666 0.2083 0.2083
Plasmodium vivax aspartyl protease, putative 0.0091 0.0186 0.1303
Echinococcus multilocularis prolyl endopeptidase 0.3066 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0346 0.1029 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0048 0.0044 0.0044
Plasmodium vivax aspartyl protease, putative 0.0091 0.0186 0.1303
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.1236 0.3963 0.3963
Loa Loa (eye worm) prolyl oligopeptidase 0.0346 0.1029 0.1029
Plasmodium falciparum plasmepsin X 0.0091 0.0186 0.1303
Giardia lamblia Alanyl dipeptidyl peptidase 0.0346 0.1029 0.5
Onchocerca volvulus 0.0101 0.0219 0.0219
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.3066 1 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0243 0.0688 0.0688
Echinococcus granulosus acylamino acid releasing enzyme 0.0346 0.1029 0.1029
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0219 0.0219
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.3066 1 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.1029 0.1029
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0435 0.1323 0.1323
Trypanosoma brucei oligopeptidase b 0.1236 0.3963 0.3963
Brugia malayi Trypsin family protein 0.0101 0.0219 0.0219
Toxoplasma gondii aspartyl protease ASP3 0.0091 0.0186 0.0127
Echinococcus granulosus prolyl endopeptidase 0.3066 1 1
Toxoplasma gondii prolyl endopeptidase 0.3066 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0666 0.2083 0.2083
Toxoplasma gondii hypothetical protein 0.0346 0.1029 0.0975
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0346 0.1029 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0435 0.1323 0.1323
Loa Loa (eye worm) hypothetical protein 0.3066 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0101 0.0219 0.0219
Brugia malayi Protein kinase domain containing protein 0.0052 0.006 0.006

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.252 uM PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574] ChEMBL. No reference
IC50 (binding) > 50 uM PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620] ChEMBL. No reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574] 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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