Detailed information for compound 951387

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 237.296 | Formula: C16H15NO
  • H donors: 0 H acceptors: 0 LogP: 3.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CC1ON=C(C1)c1ccccc1
  • InChi: 1S/C16H15NO/c1-3-7-13(8-4-1)11-15-12-16(17-18-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2
  • InChiKey: IMTGFFLRCGPYTN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0181 0.3509 0.3093
Schistosoma mansoni cathepsin F (C01 family) 0.0166 0.3153 0.2714
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Onchocerca volvulus 0.0241 0.4892 1
Echinococcus granulosus cysteine protease 0.013 0.2342 0.185
Loa Loa (eye worm) hypothetical protein 0.0055 0.0603 0.0603
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0181 0.3509 0.3093
Echinococcus granulosus cathepsin l1 0.0166 0.3153 0.2714
Loa Loa (eye worm) hypothetical protein 0.0076 0.108 0.108
Onchocerca volvulus 0.0055 0.0603 0.1232
Schistosoma mansoni cathepsin F (C01 family) 0.0241 0.4892 0.4564
Loa Loa (eye worm) fibroinase 0.0241 0.4892 0.4892
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.2342 0.185
Loa Loa (eye worm) hypothetical protein 0.0166 0.3153 0.3153
Loa Loa (eye worm) hypothetical protein 0.0166 0.3153 0.3153
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Toxoplasma gondii cathepsin B 0.0181 0.3509 0.6776
Brugia malayi cathepsin F-like cysteine proteinase 0.0076 0.108 0.108
Entamoeba histolytica cysteine protease, putative 0.0055 0.0603 0.1232
Echinococcus multilocularis cathepsin L cysteine protease 0.0241 0.4892 0.4564
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0241 0.4892 1
Plasmodium vivax unspecified product 0.013 0.2342 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.013 0.2342 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.013 0.2342 0.185
Onchocerca volvulus 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0181 0.3509 0.6776
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0181 0.3509 0.4579
Brugia malayi Cathepsin L-like precursor 0.0241 0.4892 0.4892
Echinococcus multilocularis cysteine protease 0.0241 0.4892 0.4564
Trypanosoma cruzi cruzipain precursor, putative 0.0076 0.108 0.0508
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0076 0.108 0.108
Trypanosoma cruzi cysteine peptidase, putative 0.0241 0.4892 0.4564
Plasmodium falciparum cysteine proteinase falcipain 3 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Onchocerca volvulus 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Entamoeba histolytica cysteine proteinase, putative 0.013 0.2342 0.4787
Brugia malayi Cathepsin L-like cysteine proteinase 0.0166 0.3153 0.3153
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Brugia malayi Cathepsin L-like precursor 0.0241 0.4892 0.4892
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Echinococcus multilocularis cathepsin b 0.0464 1 1
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Onchocerca volvulus 0.0166 0.3153 0.6446
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.0055 0.0603 0.0603
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0181 0.3509 0.7174
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Entamoeba histolytica cysteine proteinase, putative 0.013 0.2342 0.4787
Schistosoma mansoni cathepsin F (C01 family) 0.0241 0.4892 0.4564
Mycobacterium ulcerans hypothetical protein 0.0029 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0241 0.4892 1
Brugia malayi Cathepsin L-like precursor 0.0241 0.4892 0.4892
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0 0.5
Brugia malayi cathepsin L-like precursor 0.0166 0.3153 0.3153
Trypanosoma cruzi cysteine protease, putative 0.013 0.2342 0.185
Echinococcus granulosus cathepsin b 0.0464 1 1
Brugia malayi Papain family cysteine protease containing protein 0.013 0.2342 0.2342
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Onchocerca volvulus Cathepsin F homolog 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Trypanosoma cruzi cysteine peptidase, putative 0.0241 0.4892 0.4564
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0464 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Brugia malayi cathepsin L precursor 0.0055 0.0603 0.0603
Entamoeba histolytica hypothetical protein 0.0055 0.0603 0.1232
Loa Loa (eye worm) hypothetical protein 0.0076 0.108 0.108
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Onchocerca volvulus 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Trypanosoma cruzi cysteine proteinase, putative 0.013 0.2342 0.185
Entamoeba histolytica cysteine proteinase, putative 0.013 0.2342 0.4787
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0241 0.4892 0.4564
Trypanosoma cruzi cysteine peptidase, putative 0.0241 0.4892 0.4564
Onchocerca volvulus 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0166 0.3153 0.5946
Echinococcus granulosus cathepsin l1 0.0241 0.4892 0.4564
Giardia lamblia Cathepsin B precursor 0.0181 0.3509 1
Brugia malayi Cathepsin L-like precursor 0.0076 0.108 0.108
Onchocerca volvulus Cathepsin L homolog 0.0055 0.0603 0.1232
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Giardia lamblia Cathepsin B precursor 0.0181 0.3509 1
Plasmodium vivax vivapain-1 0.013 0.2342 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Echinococcus granulosus cathepsin L 0.013 0.2342 0.185
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Entamoeba histolytica cysteine proteinase, putative 0.0166 0.3153 0.6446
Entamoeba histolytica cysteine protease, putative 0.0055 0.0603 0.1232
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0241 0.4892 0.4892
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0076 0.108 0.108
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Giardia lamblia Cathepsin B precursor 0.0181 0.3509 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0241 0.4892 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0241 0.4892 0.4564
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0464 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0464 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0 0.5
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0055 0.0603 0.0603
Echinococcus multilocularis cathepsin L 0.013 0.2342 0.185
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0241 0.4892 0.4892
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Plasmodium vivax vivapain-2 0.0241 0.4892 1
Brugia malayi Papain family cysteine protease containing protein 0.0055 0.0603 0.0603
Leishmania major cysteine peptidase A (CPA) 0.0241 0.4892 1
Entamoeba histolytica cysteine proteinase, putative 0.013 0.2342 0.4787
Entamoeba histolytica cysteine protease, putative 0.0055 0.0603 0.1232
Trypanosoma cruzi cysteine peptidase, putative 0.0241 0.4892 0.4564
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0241 0.4892 0.4564
Onchocerca volvulus Cathepsin L homolog 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Plasmodium vivax vivapain-3 0.013 0.2342 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0241 0.4892 1
Plasmodium vivax unspecified product 0.0076 0.108 0.1113
Onchocerca volvulus Cathepsin L homolog 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.0241 0.4892 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0603 0.0603
Plasmodium vivax vivapain-2 0.0241 0.4892 1
Onchocerca volvulus 0.0241 0.4892 1
Loa Loa (eye worm) hypothetical protein 0.0464 1 1
Loa Loa (eye worm) cathepsin B 0.0181 0.3509 0.3509
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Echinococcus granulosus cathepsin l cysteine peptidase 0.0241 0.4892 0.4564
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Loa Loa (eye worm) cysteine protease 0.0241 0.4892 0.4892
Brugia malayi Cathepsin L-like precursor 0.0241 0.4892 0.4892
Loa Loa (eye worm) hypothetical protein 0.0166 0.3153 0.3153
Entamoeba histolytica cysteine proteinase, putative 0.0241 0.4892 1
Brugia malayi cathepsin Z-like cysteine proteinase 0.0055 0.0603 0.0603
Entamoeba histolytica cysteine proteinase 2 0.013 0.2342 0.4787
Entamoeba histolytica cysteine proteinase 1, putative 0.013 0.2342 0.4787
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Entamoeba histolytica cysteine protease, putative 0.0055 0.0603 0.1232
Brugia malayi Papain family cysteine protease containing protein 0.013 0.2342 0.2342
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Echinococcus granulosus cathepsin L cysteine protease 0.013 0.2342 0.185
Entamoeba histolytica cysteine protease, putative 0.0055 0.0603 0.1232
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Brugia malayi Cathepsin L-like precursor 0.0241 0.4892 0.4892
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.013 0.2342 0.185
Brugia malayi cathepsin L-like cysteine proteinase 0.0055 0.0603 0.0603
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0464 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0 0.5
Onchocerca volvulus 0.0241 0.4892 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0464 1 1
Entamoeba histolytica cysteine protease, putative 0.0055 0.0603 0.1232
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.013 0.2342 0.185
Loa Loa (eye worm) hypothetical protein 0.0076 0.108 0.108
Loa Loa (eye worm) ctsf protein 0.0241 0.4892 0.4892
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.013 0.2342 0.185
Brugia malayi Cathepsin L-like precursor 0.0166 0.3153 0.3153
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.013 0.2342 0.4054
Brugia malayi cathepsin F-like cysteine proteinase 0.0055 0.0603 0.0603
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0 0.5
Brugia malayi Cathepsin L-like precursor 0.0241 0.4892 0.4892
Echinococcus multilocularis cathepsin b 0.0464 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.108 0.0508
Echinococcus multilocularis cysteine protease 0.0241 0.4892 0.4564
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0166 0.3153 0.5946
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0 0.5
Echinococcus granulosus cathepsin b 0.0464 1 1
Entamoeba histolytica papain family cysteine protease domain containing protein 0.0055 0.0603 0.1232
Loa Loa (eye worm) hypothetical protein 0.0055 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.0055 0.0603 0.0603
Brugia malayi cathepsin Z-like cysteine proteinase 0.0055 0.0603 0.0603
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0603 0.0603
Leishmania major cathepsin L-like protease 0.0241 0.4892 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0241 0.4892 0.4564
Brugia malayi Papain family cysteine protease containing protein 0.0241 0.4892 0.4892
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.013 0.2342 0.4054
Brugia malayi fibroinase precursor 0.0055 0.0603 0.0603
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0166 0.3153 0.2714
Brugia malayi cahepsin L-like non-peptiedase homolog 0.0055 0.0603 0.0603
Entamoeba histolytica cysteine protease, putative 0.013 0.2342 0.4787
Brugia malayi Cathepsin L-like precursor 0.0166 0.3153 0.3153
Trypanosoma cruzi cruzipain precursor, putative 0.0241 0.4892 0.4564
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.4892 0.4892
Brugia malayi Papain family cysteine protease containing protein 0.0055 0.0603 0.0603
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0241 0.4892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0241 0.4892 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0 0.5
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0055 0.0603 0.0603
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0055 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.0055 0.0603 0.0603
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.013 0.2342 0.185
Toxoplasma gondii cathepsin CPL 0.0241 0.4892 1
Entamoeba histolytica papain family cysteine protease domain containing protein 0.0055 0.0603 0.1232
Schistosoma mansoni cathepsin s 0.0076 0.108 0.0508

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = -1 % Activation of human estrogen receptor alpha expressed in HEK293 cells at 10 uM by beta-galactosidase reporter gene assay relative to 3,17 beta-estradiol ChEMBL. 18517258
Activity (binding) = 6.6 % Activation of human estrogen receptor beta expressed in HEK293 cells at 10 uM beta-galactosidase reporter gene assay relative to 3,17-beta-estradiol ChEMBL. 18517258

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

1 literature reference was collected for this gene.

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