Detailed information for compound 994766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.821 | Formula: C19H20ClNO
  • H donors: 1 H acceptors: 1 LogP: 5.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=C)[C@H](c1ccccc1)NC(=O)c1ccccc1Cl
  • InChi: 1S/C19H20ClNO/c1-3-9-14(2)18(15-10-5-4-6-11-15)21-19(22)16-12-7-8-13-17(16)20/h4-8,10-13,18H,2-3,9H2,1H3,(H,21,22)/t18-/m1/s1
  • InChiKey: UHFBOGWLFDWLEZ-GOSISDBHSA-N  


Substructure search Similarity search

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
Toxoplasma gondii subtilisin SUB4 0.0137 0.0037 0.5
Toxoplasma gondii subtilisin SUB10 0.0137 0.0037 0.5
Echinococcus granulosus Furin 1 0.0754 0.2175 0.2175
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0137 0.0037 0.5
Toxoplasma gondii subtilisin SUB7 0.0137 0.0037 0.5
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0137 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.1161 0.3582 0.3559
Toxoplasma gondii subtilisin SUB12 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0137 0.0037 0.5
Plasmodium falciparum subtilisin-like protease 2 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Schistosoma mansoni tyrosine kinase 0.0276 0.0521 0.0521
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0137 0.0037 0.5
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0137 0.0037 0.0037
Trypanosoma cruzi subtilisin peptidase 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Trichomonas vaginalis hypothetical protein 0.0618 0.1703 0.2803
Toxoplasma gondii subtilisin SUB8 0.0137 0.0037 0.5
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Plasmodium vivax subtilisin-like serine protease, putative 0.0137 0.0037 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0276 0.0521 0.0662
Giardia lamblia High cysteine membrane protein Group 2 0.11 0.3371 1
Loa Loa (eye worm) proprotein convertase 2 0.0754 0.2175 0.2147
Echinococcus granulosus neuroendocrine convertase 2 0.1915 0.6193 0.6193
Toxoplasma gondii subtilisin SUB6 0.0137 0.0037 0.5
Toxoplasma gondii subtilisin SUB9 0.0137 0.0037 0.5
Echinococcus multilocularis Furin 1 0.0754 0.2175 0.2767
Plasmodium falciparum subtilisin-like protease 3 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0223 0.0338 0.0338
Plasmodium vivax subtilisin-like protease 1 0.0137 0.0037 0.5
Toxoplasma gondii subtilisin SUB2 0.0137 0.0037 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0276 0.0521 0.0486
Toxoplasma gondii subtilisin SUB11 0.0137 0.0037 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0754 0.2175 0.3597
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0754 0.2175 0.2175
Echinococcus granulosus furin 0.3015 1 1
Mycobacterium leprae Possible secreted protease 0.0137 0.0037 0.5
Echinococcus granulosus membrane bound transcription factor site 1 0.0137 0.0037 0.0037
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0137 0.0037 0.0046
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0137 0.0037 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0137 0.0037 0.0037
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Schistosoma mansoni site-1 peptidase (S08 family) 0.0137 0.0037 0.0037
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0754 0.2175 0.3597
Toxoplasma gondii subtilisin SUB5 0.0137 0.0037 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0137 0.0037 0.0037
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0137 0.0037 0.5
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1229 0.3819 0.3819
Schistosoma mansoni furin-1 (S08 family) 0.1297 0.4055 0.4055
Echinococcus multilocularis membrane bound transcription factor site 1 0.0137 0.0037 0.0046
Toxoplasma gondii subtilisin SUB1 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Echinococcus multilocularis 0.2397 0.7861 1
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0137 0.0037 0.5
Trypanosoma brucei subtilisin peptidase 0.0137 0.0037 0.5
Loa Loa (eye worm) hypothetical protein 0.3015 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1854 0.5982 1
Plasmodium vivax subtilisin-like protease 2, putative 0.0137 0.0037 0.5
Plasmodium falciparum subtilisin-like protease 1 0.0137 0.0037 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0276 0.0521 0.0486
Loa Loa (eye worm) endoprotease bli-4 0.3015 1 1
Brugia malayi proprotein convertase 2 0.1915 0.6193 0.6179
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0618 0.1703 0.2803
Echinococcus granulosus epidermal growth factor receptor 0.0276 0.0521 0.0521
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1854 0.5982 1
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0137 0.0037 0.5
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0618 0.1703 0.2803
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0137 0.0037 0.5
Brugia malayi celfurPC protein 0.2397 0.7861 0.7853
Brugia malayi neuroendocrine convertase 1 precursor 0.1915 0.6193 0.6179
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0754 0.2175 0.3597
Leishmania major subtilisin-like serine peptidase 0.0137 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Echinococcus multilocularis neuroendocrine convertase 2 0.1915 0.6193 0.7878
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0754 0.2175 0.3597
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.1703 0.2803
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0137 0.0037 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.1854 0.5982 0.7609
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0137 0.0037 0.5
Schistosoma mansoni hypothetical protein 0.0618 0.1703 0.1703
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.3015 1 1
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0137 0.0037 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.1854 0.5982 0.5982
Onchocerca volvulus 0.0137 0.0037 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0754 0.2175 0.3597
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0754 0.2175 0.3597
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0618 0.1703 0.2803

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 7 % Displacement of fluorescein-labeled estradiol from human recombinant ERbeta at 1 uM by fluorescence polarization assay ChEMBL. 19356928
Activity (binding) = 7 % Displacement of fluorescein-labeled estradiol from human recombinant ERbeta at 5 uM by fluorescence polarization assay ChEMBL. 19356928
Activity (binding) = 11 % Displacement of fluorescein-labeled estradiol from human recombinant ERbeta at 0.2 uM by fluorescence polarization assay ChEMBL. 19356928
Activity (binding) = 68 % Displacement of fluorescein-labeled estradiol from human recombinant ERalpha at 0.2 uM by fluorescence polarization assay ChEMBL. 19356928
Activity (binding) = 68 % Displacement of fluorescein-labeled estradiol from human recombinant ERalpha at 1 uM by fluorescence polarization assay ChEMBL. 19356928
Activity (binding) = 73 % Displacement of fluorescein-labeled estradiol from human recombinant ERalpha at 5 uM by fluorescence polarization assay ChEMBL. 19356928

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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