Detailed information for compound 1735324

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.873 | Formula: C21H24ClNO4
  • H donors: 1 H acceptors: 2 LogP: 4.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(OC2CCCCC2Cl)cc([nH]c1=O)Cc1ccccc1
  • InChi: 1S/C21H24ClNO4/c1-2-26-21(25)19-18(27-17-11-7-6-10-16(17)22)13-15(23-20(19)24)12-14-8-4-3-5-9-14/h3-5,8-9,13,16-17H,2,6-7,10-12H2,1H3,(H,23,24)
  • InChiKey: BJKWBSFFJGSPLK-UHFFFAOYSA-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
Echinococcus multilocularis cathepsin L cysteine protease 0.092 0.0812 0.0812
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0933 0.0847 0.1333
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0933 0.0847 0.1333
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Entamoeba histolytica cysteine protease, putative 0.092 0.0812 0.1278
Brugia malayi Cathepsin L-like precursor 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Onchocerca volvulus 0.092 0.0812 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma cruzi cruzipain precursor, putative 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma cruzi cysteine peptidase, putative 0.092 0.0812 0.1278
Brugia malayi Cathepsin L-like precursor 0.0631 0.0068 0.0108
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.092 0.0812 0.1278
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1438 0.2145 0.2145
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Schistosoma mansoni cathepsin F (C01 family) 0.092 0.0812 0.0812
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1438 0.2145 0.2145
Onchocerca volvulus 0.092 0.0812 1
Schistosoma mansoni cathepsin F (C01 family) 0.092 0.0812 0.0812
Echinococcus multilocularis cathepsin b 0.169 0.2795 0.2795
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0933 0.0847 0.1333
Toxoplasma gondii cathepsin CPL 0.092 0.0812 1
Echinococcus granulosus cathepsin l1 0.092 0.0812 0.0812
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.1419 0.2096 0.3302
Onchocerca volvulus 0.092 0.0812 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.2567 0.5051 0.7955
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Onchocerca volvulus 0.092 0.0812 1
Onchocerca volvulus Cathepsin L homolog 0.092 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.1438 0.2145 0.2343
Plasmodium falciparum cysteine proteinase falcipain 3 0.092 0.0812 1
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.169 0.2795 0.4402
Brugia malayi Cathepsin L-like precursor 0.092 0.0812 0.1278
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Loa Loa (eye worm) cathepsin B 0.0666 0.0159 0.0173
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.169 0.2795 0.2795
Leishmania major cysteine peptidase A (CPA) 0.092 0.0812 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0933 0.0847 0.1333
Brugia malayi Cathepsin L-like cysteine proteinase 0.0631 0.0068 0.0108
Brugia malayi cathepsin B-like cysteine proteinase 0.169 0.2795 0.4402
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Brugia malayi Cathepsin L-like precursor 0.092 0.0812 0.1278
Loa Loa (eye worm) phosphatidylinositol 3 0.4161 0.9153 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.3072 0.6349 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0666 0.0159 0.1875
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.449 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0666 0.0159 0.025
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.449 1 1
Loa Loa (eye worm) hypothetical protein 0.169 0.2795 0.3053
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.2567 0.5051 0.7955
Plasmodium vivax vivapain-2 0.092 0.0812 1
Brugia malayi Cathepsin L-like precursor 0.0631 0.0068 0.0108
Loa Loa (eye worm) hypothetical protein 0.1634 0.265 0.2895
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0933 0.0847 0.1333
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Loa Loa (eye worm) papain family cysteine protease containing protein 0.092 0.0812 0.0887
Loa Loa (eye worm) cysteine protease 0.092 0.0812 0.0887
Schistosoma mansoni cathepsin F (C01 family) 0.0631 0.0068 0.0068
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.092 0.0812 0.0887
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0666 0.0159 0.1956
Brugia malayi cathepsin L-like precursor 0.0631 0.0068 0.0108
Echinococcus granulosus cathepsin b 0.169 0.2795 0.2795
Plasmodium vivax vivapain-2 0.092 0.0812 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.092 0.0812 0.1278
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.092 0.0812 0.0812
Echinococcus multilocularis cysteine protease 0.092 0.0812 0.0812
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.2743 0.5502 0.8667
Brugia malayi Papain family cysteine protease containing protein 0.092 0.0812 0.1278
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0796 0.0493 0.0777
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Loa Loa (eye worm) fibroinase 0.092 0.0812 0.0887
Entamoeba histolytica cysteine proteinase, putative 0.092 0.0812 0.1278
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Onchocerca volvulus Cathepsin L homolog 0.092 0.0812 1
Entamoeba histolytica hypothetical protein 0.2743 0.5502 0.8667
Plasmodium falciparum cysteine proteinase falcipain 2b 0.092 0.0812 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.169 0.2795 0.2795
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0631 0.0068 0.0108
Brugia malayi Cathepsin L-like precursor 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Echinococcus multilocularis cysteine protease 0.092 0.0812 0.0812
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Onchocerca volvulus 0.092 0.0812 1
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0933 0.0847 0.0847
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0933 0.0847 1
Entamoeba histolytica cysteine proteinase, putative 0.0631 0.0068 0.0108
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0666 0.0159 0.0159
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.3072 0.6349 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.092 0.0812 0.0812
Entamoeba histolytica cysteine proteinase, putative 0.092 0.0812 0.1278
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.169 0.2795 0.2795
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.0068 0.0108
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.2238 0.4204 1
Echinococcus granulosus cathepsin l1 0.0631 0.0068 0.0068
Echinococcus granulosus cathepsin l cysteine peptidase 0.092 0.0812 0.0812
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.169 0.2795 0.2795
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.2934 0.5996 0.9444
Loa Loa (eye worm) hypothetical protein 0.092 0.0812 0.0887
Loa Loa (eye worm) hypothetical protein 0.0631 0.0068 0.0075
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0933 0.0847 0.1333
Echinococcus multilocularis cathepsin L cysteine protease 0.092 0.0812 0.0812
Loa Loa (eye worm) hypothetical protein 0.0631 0.0068 0.0075
Trypanosoma cruzi cysteine peptidase, putative 0.092 0.0812 0.1278
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.3072 0.6349 1
Trypanosoma cruzi cysteine peptidase, putative 0.092 0.0812 0.1278
Brugia malayi Cathepsin L-like precursor 0.092 0.0812 0.1278
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.3072 0.6349 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.3072 0.6349 1
Loa Loa (eye worm) hypothetical protein 0.0631 0.0068 0.0075
Brugia malayi Cathepsin L-like precursor 0.092 0.0812 0.1278
Echinococcus multilocularis cathepsin l cysteine peptidase 0.092 0.0812 0.0812
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.3072 0.6349 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Echinococcus multilocularis cathepsin b 0.169 0.2795 0.2795
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1109 0.1298 0.2045
Onchocerca volvulus 0.092 0.0812 1
Toxoplasma gondii cathepsin B 0.0666 0.0159 0.1956
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Leishmania major cathepsin L-like protease 0.092 0.0812 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.3072 0.6349 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1438 0.2145 0.3378
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.0068 0.0108
Trypanosoma cruzi cysteine peptidase, putative 0.092 0.0812 0.1278
Loa Loa (eye worm) ctsf protein 0.092 0.0812 0.0887
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.092 0.0812 0.1278
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.092 0.0812 0.1278
Plasmodium falciparum cysteine proteinase falcipain 2a 0.092 0.0812 1
Onchocerca volvulus 0.092 0.0812 1
Onchocerca volvulus Cathepsin F homolog 0.092 0.0812 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0666 0.0159 0.025
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.092 0.0812 0.9588
Loa Loa (eye worm) phosphatidylinositol 3 0.0796 0.0493 0.0539
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0933 0.0847 0.1333
Echinococcus granulosus cathepsin b 0.169 0.2795 0.2795

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay ChEMBL. 23540737

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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