Detailed information for compound 1040733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.357 | Formula: C16H22N2O4
  • H donors: 1 H acceptors: 2 LogP: 1.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(Cc1coc(n1)c1ccc(cc1)O)CCOC
  • InChi: 1S/C16H22N2O4/c1-20-9-7-18(8-10-21-2)11-14-12-22-16(17-14)13-3-5-15(19)6-4-13/h3-6,12,19H,7-11H2,1-2H3
  • InChiKey: FUKQJLBCOVPYBV-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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0772 0.0967
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0887 0.0125
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.2707 0.4187
Schistosoma mansoni ap endonuclease 0.0039 0.0887 0.1371
Schistosoma mansoni ap endonuclease 0.0039 0.0887 0.1371
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0772 0.2087
Onchocerca volvulus Serine\/threonine kinase homolog 0.0098 0.3698 0.4345
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3399 0.5258
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0887 0.2398
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0786 0.2126
Brugia malayi hypothetical protein 0.0179 0.7506 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.3698 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0887 0.0393
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0887 0.0393
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.3399 0.4491
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0772 0.1194
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.3698 0.572
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0143 0.0386
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0887 0.0393
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0887 0.2388
Entamoeba histolytica hypothetical protein 0.0074 0.2572 0.5994
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.1929 0.5216
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.2572 0.3978
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0772 0.2087
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0967
Loa Loa (eye worm) beta-lactamase 0.0036 0.0772 0.0967
Loa Loa (eye worm) hypothetical protein 0.0043 0.1109 0.1419
Giardia lamblia Kinase, PLK 0.0098 0.3698 1
Plasmodium falciparum glutathione reductase 0.0049 0.1381 0.4456
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.1929 0.5216
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.3399 0.9192
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0887 0.0393
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.3399 0.4335
Entamoeba histolytica hypothetical protein 0.0074 0.2572 0.5994
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0772 0.1194
Loa Loa (eye worm) hypothetical protein 0.0179 0.7506 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.2458 0.3229
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.2707 1
Toxoplasma gondii thioredoxin reductase 0.0049 0.1381 0.4456
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0887 0.1121
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.145 0.0735
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.3698 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.4356 0.3884
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.3399 0.9192
Brugia malayi beta-lactamase family protein 0.0036 0.0772 0.0711
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3399 0.5258
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0124 0.4947 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0887 0.2398
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0098 0.3698 1
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0887 0.0869
Loa Loa (eye worm) hypothetical protein 0.0035 0.0732 0.0914
Toxoplasma gondii ABC1 family protein 0.0036 0.0772 0.1907
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0772 0.1907
Brugia malayi Bromodomain containing protein 0.0076 0.2664 0.3321
Mycobacterium leprae Probable lipase LipE 0.0036 0.0772 0.0984
Schistosoma mansoni kinase 0.005 0.1416 0.2191
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.145 0.3921
Schistosoma mansoni hypothetical protein 0.0074 0.2572 0.3978
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.1381 0.3735
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0887 0.2388
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.1381 0.4456
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.3698 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0143 0.0386
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1507 0.1953
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0887 0.0594
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.4356 0.3884
Trypanosoma brucei polo-like protein kinase 0.0098 0.3698 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0967
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1507 0.1725
Mycobacterium tuberculosis Probable oxidoreductase 0.0124 0.4947 0.4524
Leishmania major trypanothione reductase 0.0049 0.1381 0.2083
Loa Loa (eye worm) hypothetical protein 0.0077 0.2707 0.3562
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.2707 0.732
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.4356 0.3884
Schistosoma mansoni hypothetical protein 0.0021 0.0051 0.0079
Loa Loa (eye worm) glutathione reductase 0.0049 0.1381 0.1784
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.3399 0.9192
Brugia malayi beta-lactamase family protein 0.0036 0.0772 0.0711
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0772 0.0984
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.3399 0.9192
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.145 0.2449
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.2707 1
Brugia malayi glutathione reductase 0.0049 0.1381 0.1551
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0887 0.0393
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0967
Schistosoma mansoni hypothetical protein 0.0035 0.0732 0.1133
Loa Loa (eye worm) hypothetical protein 0.0041 0.1017 0.1296
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.145 0.3921
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0786 0.2126
Brugia malayi Bromodomain containing protein 0.0039 0.09 0.0888
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.2572 0.6955
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.1355 0.1995
Toxoplasma gondii exonuclease III APE 0.0039 0.0887 0.2388
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.2707 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.4356 0.8724
Trypanosoma brucei trypanothione reductase 0.0049 0.1381 0.2083
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.3698 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0772 0.0711
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0967
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.1381 0.066
Entamoeba histolytica hypothetical protein 0.0074 0.2572 0.5994
Brugia malayi Probable ClpP-like protease 0.0077 0.2707 0.338
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.1355 0.1995
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1507 0.1725
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.1381 0.3735
Brugia malayi hypothetical protein 0.0074 0.2572 0.3193
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0124 0.4947 0.4524
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.4356 0.3884
Brugia malayi Thioredoxin reductase 0.0049 0.1381 0.1551
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0967
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.4356 0.3884
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0887 0.2388
Plasmodium vivax glutathione reductase, putative 0.0049 0.1381 0.4456
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0903 0.1144
Mycobacterium tuberculosis Probable reductase 0.0112 0.4356 0.3884
Loa Loa (eye worm) hypothetical protein 0.0052 0.1507 0.1953
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.2572 0.6955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3399 0.5258
Schistosoma mansoni bromodomain containing protein 0.0064 0.2101 0.325
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.3698 0.4747
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0887 0.0393
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.1381 0.1784
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.3698 1
Brugia malayi beta-lactamase 0.0036 0.0772 0.0711
Entamoeba histolytica hypothetical protein 0.0074 0.2572 0.5994
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0732 0.0657
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0967
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.1381 0.2083
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.145 0.0735
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.3698 0.4892
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0124 0.4947 0.4524
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.3698 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.2707 0.5163
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0143 0.0221
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.2707 0.732
Plasmodium falciparum thioredoxin reductase 0.0049 0.1381 0.4456
Onchocerca volvulus 0.0179 0.7506 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.2707 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 38 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 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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