Detailed information for compound 1630832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.72 | Formula: C20H17Cl3N2O3
  • H donors: 1 H acceptors: 1 LogP: 5.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=N)/C(=C/1\OC(=N)C(=C1O)c1ccc(cc1)Cl)/c1ccc(cc1)Cl.Cl
  • InChi: 1S/C20H16Cl2N2O3.ClH/c1-2-26-19(23)16(12-5-9-14(22)10-6-12)18-17(25)15(20(24)27-18)11-3-7-13(21)8-4-11;/h3-10,23-25H,2H2,1H3;1H/b18-16-,23-19?,24-20?;
  • InChiKey: VVBOSBGWCOMMSZ-FVMDQGERSA-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
Entamoeba histolytica protein kinase, putative 0.0711 0.026 0.5
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0711 0.026 0.0327
Echinococcus multilocularis protein kinase c epsilon type 0.1319 0.1782 0.1782
Schistosoma mansoni serine/threonine protein kinase 0.1319 0.1782 0.1782
Schistosoma mansoni serine/threonine kinase 0.0711 0.026 0.026
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.3282 0.6697 0.6697
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2245 0.4101 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.2245 0.4101 0.4803
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.0711 0.026 0.026
Brugia malayi protein kinase C II. 0.1319 0.1782 0.1903
Loa Loa (eye worm) AGC/PKN protein kinase 0.0711 0.026 0.0327
Echinococcus granulosus NDR protein kinase 0.0711 0.026 0.026
Schistosoma mansoni serine/threonine protein kinase 0.0711 0.026 0.026
Echinococcus granulosus serine:threonine protein kinase N2 0.0711 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.2245 0.4101 0.5154
Entamoeba histolytica protein kinase, putative 0.0711 0.026 0.5
Brugia malayi Protein kinase c protein 2 0.3905 0.8257 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2245 0.4101 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.2245 0.4101 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.2245 0.4101 0.5
Loa Loa (eye worm) AGC/NDR protein kinase 0.0711 0.026 0.0327
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0711 0.026 0.0327
Loa Loa (eye worm) AGC/AKT protein kinase 0.0711 0.026 0.0327
Schistosoma mansoni serine/threonine protein kinase 0.4601 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0711 0.026 0.026
Schistosoma mansoni serine/threonine protein kinase 0.0711 0.026 0.026
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.2245 0.4101 0.4101
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0711 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.3282 0.6697 0.8417
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2245 0.4101 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0711 0.026 0.026
Entamoeba histolytica protein kinase, putative 0.0711 0.026 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.2245 0.4101 1
Echinococcus multilocularis RNA directed DNA polymerase 0.3282 0.6697 0.6697
Echinococcus granulosus family S10 non peptidase ue S10 family 0.2023 0.3545 0.3545
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0711 0.026 0.026
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0711 0.026 0.0327
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.2245 0.4101 0.5
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1319 0.1782 0.2239
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0711 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.3785 0.7957 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.2245 0.4101 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.2245 0.4101 0.4101
Echinococcus multilocularis serine:threonine protein kinase 38 0.0711 0.026 0.026
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.2023 0.3545 0.3545
Echinococcus multilocularis lysosomal protective protein 0.2245 0.4101 0.4101
Echinococcus granulosus lysosomal protective protein 0.2245 0.4101 0.4101
Echinococcus granulosus RNA directed DNA polymerase 0.3282 0.6697 0.6697
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0711 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0711 0.026 0.026
Echinococcus multilocularis serine threonine protein kinase 0.4098 0.874 0.874
Schistosoma mansoni serine/threonine protein kinase 0.4601 1 1
Entamoeba histolytica protein kinase, putative 0.0711 0.026 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.3402 0.6997 0.8794
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0711 0.026 0.0327
Toxoplasma gondii AGC kinase 0.0711 0.026 0.5
Echinococcus multilocularis protein kinase c iota type 0.1214 0.152 0.152
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.2245 0.4101 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.4601 1 1
Echinococcus granulosus protein kinase c epsilon type 0.1319 0.1782 0.1782
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0711 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.0711 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.0711 0.026 0.026
Echinococcus granulosus protein kinase c iota type 0.1214 0.152 0.152
Loa Loa (eye worm) hypothetical protein 0.0711 0.026 0.0327
Schistosoma mansoni atypical protein kinase C 0.1214 0.152 0.152
Echinococcus granulosus protein kinase C gamma type 0.4098 0.874 0.874

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.829 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.816 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.782 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.761 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.758 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.733 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.671 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) 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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