Detailed information for compound 1579672

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.319 | Formula: C18H15F3N2O2
  • H donors: 2 H acceptors: 2 LogP: 3.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(c1[nH]cc(n1)c1cccc(c1)C(F)(F)F)O
  • InChi: 1S/C18H15F3N2O2/c1-25-14-7-5-11(6-8-14)16(24)17-22-10-15(23-17)12-3-2-4-13(9-12)18(19,20)21/h2-10,16,24H,1H3,(H,22,23)
  • InChiKey: ABNHSFGBKYJILA-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
Homo sapiens glucagon-like peptide 1 receptor 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) MH2 domain-containing protein 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) transcription factor SMAD2 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0071 0.0524 0.0068
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0068 0.0459 0.0459
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0285 0.0285
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0368 0.7351 0.7224
Loa Loa (eye worm) hypothetical protein 0.006 0.0285 0.0285
Brugia malayi proteasome subunit beta type 1 0.0368 0.7351 0.7351
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0068 0.0459 0.0459
Plasmodium vivax proteasome subunit beta type-1, putative 0.0368 0.7351 0.7224
Brugia malayi MH2 domain containing protein 0.0144 0.2211 0.2211
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0484 1 1
Echinococcus granulosus prolyl endopeptidase 0.0155 0.2467 0.2104
Brugia malayi proteasome subunit alpha type 1 0.0068 0.0459 0.0459
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0484 1 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0071 0.0524 0.0068
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0077 0.0676 0.0228
Brugia malayi Proteasome subunit alpha type 1 0.0068 0.0459 0.0459
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0285 0.0285
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0368 0.7351 0.7224
Giardia lamblia Proteasome subunit beta type 1 0.0368 0.7351 0.7224
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0201 0.3509 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0368 0.7351 0.7224
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0368 0.7351 0.7224
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0484 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0155 0.2467 0.2467
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0484 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0077 0.0676 0.0228
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0068 0.0459 0.0459
Loa Loa (eye worm) proteasome subunit beta type 3 0.0068 0.0459 0.0459
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0077 0.0676 0.0228
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0368 0.7351 0.7224
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0068 0.0459 0.5
Brugia malayi proteasome subunit alpha type 6 0.0068 0.0459 0.0459
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0368 0.7351 0.7224
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0155 0.2467 0.2104
Echinococcus multilocularis prolyl endopeptidase 0.0155 0.2467 0.2104
Brugia malayi prolyl oligopeptidase family protein 0.0077 0.0676 0.0676
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0077 0.0676 0.0228
Brugia malayi proteasome subunit beta type 2 0.0068 0.0459 0.0459
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0201 0.3509 0.3197
Brugia malayi Proteasome A-type and B-type family protein 0.0068 0.0459 0.0459
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0155 0.2467 0.2104
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0484 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0484 1 1
Brugia malayi Proteasome A-type and B-type family protein 0.0068 0.0459 0.0459
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0484 1 1
Brugia malayi Proteasome A-type and B-type family protein 0.0068 0.0459 0.0459
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0077 0.0676 0.0228
Brugia malayi proteasome subunit alpha type 2 0.0068 0.0459 0.0459
Plasmodium falciparum proteasome subunit beta type-5 0.0484 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0484 1 1
Loa Loa (eye worm) proteasome subunit beta type 2 0.0068 0.0459 0.0459
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0068 0.0459 0.0459
Trypanosoma brucei proteasome beta 6 subunit 0.0368 0.7351 0.7224
Echinococcus multilocularis proteasome (prosome, macropain) 0.0484 1 1
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0068 0.0459 0.0459
Loa Loa (eye worm) prolyl oligopeptidase 0.0201 0.3509 0.3509
Echinococcus granulosus Dipeptidyl peptidase 9 0.0077 0.0676 0.0228
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2211 0.2211
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0077 0.0676 0.0228
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0126 0.179 0.1395
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0155 0.2467 0.2104
Brugia malayi proteasome subunit alpha type 3 0.0068 0.0459 0.0459
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0484 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0368 0.7351 0.7224
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0068 0.0459 0.0459
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2211 0.2211
Brugia malayi proteasome subunit beta type 3 0.0068 0.0459 0.0459
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0285 0.0285
Loa Loa (eye worm) proteasome subunit beta type 1 0.0368 0.7351 0.7351
Leishmania major oligopeptidase b 0.0071 0.0524 0.0068
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0068 0.0459 0.0459
Brugia malayi proteasome subunit alpha type 4 0.0068 0.0459 0.0459
Echinococcus granulosus proteasome prosome macropain 0.0484 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0068 0.0459 0.0459
Loa Loa (eye worm) hypothetical protein 0.0155 0.2467 0.2467
Trypanosoma brucei prolyl endopeptidase 0.0155 0.2467 0.2104
Trypanosoma cruzi prolyl endopeptidase 0.0155 0.2467 0.2104
Mycobacterium ulcerans proteasome PrcB 0.0484 1 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0071 0.0524 0.0068
Mycobacterium tuberculosis Probable peptidase 0.0071 0.0524 0.0068
Toxoplasma gondii prolyl endopeptidase 0.0155 0.2467 0.2104
Toxoplasma gondii proteasome subunit beta type, putative 0.0484 1 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0071 0.0524 0.0068
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0077 0.0676 0.0228
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0071 0.0524 0.0068
Onchocerca volvulus Prolyl endopeptidase homolog 0.0155 0.2467 0.6582
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0201 0.3509 0.3197
Brugia malayi Proteasome subunit alpha type 7-1 0.0068 0.0459 0.0459
Trypanosoma cruzi oligopeptidase b 0.0071 0.0524 0.0068
Leishmania major proteasome beta 5 subunit, putative 0.0484 1 1
Brugia malayi 20S proteasome alpha5 subunit 0.0068 0.0459 0.0459
Brugia malayi prolyl oligopeptidase family protein 0.0201 0.3509 0.3509
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0368 0.7351 0.7224
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0068 0.0459 0.0459
Trypanosoma brucei oligopeptidase b 0.0071 0.0524 0.0068
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0368 0.7351 0.7224
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0071 0.0524 0.0068
Loa Loa (eye worm) PAS-3 protein 0.0068 0.0459 0.0459
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0201 0.3509 0.3197
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0484 1 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0071 0.0524 0.0068
Trypanosoma cruzi oligopeptidase b 0.0071 0.0524 0.0068
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0071 0.0524 0.0068
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0077 0.0676 0.0228
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0484 1 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0368 0.7351 0.7224

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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