Detailed information for compound 1381031

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.607 | Formula: C14H10Cl3N3O3
  • H donors: 4 H acceptors: 4 LogP: 5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C(=C)NNc1c(Cl)c(Cl)nc(c1Cl)C(=O)O
  • InChi: 1S/C14H10Cl3N3O3/c1-6(7-2-4-8(21)5-3-7)19-20-11-9(15)12(14(22)23)18-13(17)10(11)16/h2-5,19,21H,1H2,(H,18,20)(H,22,23)
  • InChiKey: VCQHZOOAWCNLPJ-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 NADPH oxidase 1 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) blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127219 All targets in OG5_127219
Onchocerca volvulus Dual oxidase homolog Get druggable targets OG5_127219 All targets in OG5_127219
Brugia malayi Blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
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
Loa Loa (eye worm) calpain family protein 1 0.0318 0.8878 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.7722 0.8671
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0351 0.9956 1
Brugia malayi Blistered cuticle protein 3 0.0088 0.1495 0.0168
Loa Loa (eye worm) hypothetical protein 0.0198 0.503 0.558
Trypanosoma cruzi kinesin, putative 0.0084 0.1369 0.542
Entamoeba histolytica protein kinase, putative 0.0084 0.1369 0.5
Brugia malayi calpain family protein 1 0.0318 0.8878 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.012 0.2526 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.012 0.2526 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.012 0.2526 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0351 0.9956 0.9941
Loa Loa (eye worm) calpain 0.012 0.2526 0.2702
Brugia malayi calpain 7 0.012 0.2526 0.154
Loa Loa (eye worm) blistered cuticle protein 3 0.0088 0.1495 0.1519
Loa Loa (eye worm) calpain family protein 1 0.0234 0.6187 0.6909
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0351 0.9956 0.9941
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Entamoeba histolytica calpain large subunit domain III containing protein 0.0084 0.1369 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0351 0.9956 1
Brugia malayi calpain family protein 1 0.0318 0.8878 1
Echinococcus multilocularis calpain family protein 1, d 0.0234 0.6187 0.4899
Leishmania major kinesin, putative 0.0084 0.1369 0.542
Trypanosoma cruzi calpain cysteine peptidase, putative 0.012 0.2526 1
Trypanosoma brucei calpain-like protein, putative 0.012 0.2526 1
Trypanosoma brucei calpain-like protein, putative 0.012 0.2526 1
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Loa Loa (eye worm) calpain 5 0.0084 0.1369 0.1374
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Trypanosoma brucei calpain-like protein, putative 0.012 0.2526 1
Trypanosoma brucei calpain-like protein, putative 0.012 0.2526 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Echinococcus multilocularis calpain A 0.0353 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.012 0.2526 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0318 0.8878 0.8549
Trypanosoma brucei antigen, putative 0.012 0.2526 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.012 0.2526 1
Loa Loa (eye worm) hypothetical protein 0.0234 0.6187 0.6909
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.012 0.2526 1
Onchocerca volvulus 0.0198 0.503 1
Plasmodium vivax calpain, putative 0.012 0.2526 0.5
Trypanosoma cruzi kinesin, putative 0.0084 0.1369 0.542
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.012 0.2526 1
Trypanosoma brucei kinesin, putative 0.0084 0.1369 0.542
Loa Loa (eye worm) hypothetical protein 0.0318 0.8878 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.448 um PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))] 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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