Detailed information for compound 1396585

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.49 | Formula: C21H32N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.98 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(ccc1OCC)NC(=O)CN(C(=O)CC1CCCCC1)C
  • InChi: 1S/C21H32N2O4/c1-4-26-18-12-11-17(14-19(18)27-5-2)22-20(24)15-23(3)21(25)13-16-9-7-6-8-10-16/h11-12,14,16H,4-10,13,15H2,1-3H3,(H,22,24)
  • InChiKey: QUNTUEMXYODZIW-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
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0231 0.0757
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0472 0.1542
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0083 0.141
Trypanosoma cruzi transcription factor btf3, putative 0.0075 0.0588 0.1923
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0428 0.0956
Trypanosoma cruzi major cysteine proteinase, putative 0.005 0.0321 0.105
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0588 0.1314
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.1543 0.4944
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0163 0.0363
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0163 0.0363
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0067 0.0506 0.0506
Schistosoma mansoni alpha glucosidase 0.0036 0.0163 0.0521
Onchocerca volvulus Huntingtin homolog 0.0263 0.2649 0.5544
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0472 0.1542
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0083 0.0083
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0377 0.0843
Schistosoma mansoni hypothetical protein 0.0306 0.3122 1
Loa Loa (eye worm) intermediate filament protein 0.0062 0.0447 0.1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0132 0.1219 0.2725
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0588 0.1314
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0163 0.2765
Loa Loa (eye worm) hypothetical protein 0.0041 0.0219 0.049
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0105 0.092 0.2055
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0024 0.0077
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.1266 0.2829
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0132 0.1219 0.2725
Entamoeba histolytica transcription factor BTF3, putative 0.0075 0.0588 0.1314
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0472 0.1542
Toxoplasma gondii hypothetical protein 0.0048 0.0299 0.5091
Loa Loa (eye worm) ICD-1 protein 0.0075 0.0588 0.1314
Schistosoma mansoni hypothetical protein 0.0195 0.1907 0.6108
Entamoeba histolytica hypothetical protein 0.0041 0.0223 0.0498
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0223 0.0714
Trypanosoma cruzi hypothetical protein, conserved 0.0132 0.1219 0.3987
Loa Loa (eye worm) hypothetical protein 0.003 0.0096 0.0215
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.043 0.4475 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 0.3122 0.6977
Schistosoma mansoni hypothetical protein 0.0041 0.0219 0.0703
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.0506 0.1622
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0163 0.0532
Leishmania major cathepsin L-like protease 0.0064 0.0472 0.1542
Plasmodium vivax basic transcription factor 3b, putative 0.0075 0.0588 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0231 0.0757
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.1543 0.3449
Plasmodium falciparum importin beta, putative 0.0029 0.0083 0.141
Toxoplasma gondii NAC domain-containing protein 0.0075 0.0588 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0163 0.0363
Echinococcus multilocularis transcription factor btf3 0.0075 0.0588 0.0588
Brugia malayi hypothetical protein 0.0041 0.0223 0.0498
Loa Loa (eye worm) hypothetical protein 0.0263 0.2649 0.592
Trypanosoma cruzi hypothetical protein, conserved 0.0132 0.1219 0.3987
Brugia malayi jmjC domain containing protein 0.0067 0.0506 0.1132
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0223 0.0714
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.1543 0.3449
Leishmania major cathepsin L-like protease 0.0064 0.0472 0.1542
Schistosoma mansoni lamin 0.0062 0.0447 0.1433
Entamoeba histolytica hypothetical protein 0.0041 0.0223 0.0498
Schistosoma mansoni hypothetical protein 0.0041 0.0223 0.0714
Echinococcus granulosus lamin dm0 0.0062 0.0447 0.1433
Trypanosoma cruzi cruzipain precursor, putative 0.0064 0.0472 0.1542
Loa Loa (eye worm) hypothetical protein 0.006 0.0428 0.0956
Entamoeba histolytica protein tyrosine phosphatase, putative 0.043 0.4475 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0024 0.0077
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0187
Loa Loa (eye worm) hypothetical protein 0.0062 0.0447 0.1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.1326 0.4335
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0163 0.0363
Brugia malayi cytoplasmic intermediate filament protein 0.0033 0.0132 0.0296
Entamoeba histolytica protein tyrosine phosphatase, putative 0.043 0.4475 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0428 0.0956
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0187
Echinococcus granulosus lysine specific demethylase 5A 0.0067 0.0506 0.1622
Onchocerca volvulus 0.0062 0.0447 0.0171
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0105 0.092 0.2946
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.043 0.4475 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Schistosoma mansoni jumonji domain containing protein 0.0067 0.0506 0.1622
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0024 0.0053
Trypanosoma brucei transcription factor BTF3, putative 0.0075 0.0588 0.1923
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0033 0.0132 0.0296
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Brugia malayi intermediate filament protein 0.0062 0.0447 0.1
Brugia malayi hypothetical protein 0.0273 0.2752 0.6151
Echinococcus granulosus snurportin 1 0.0306 0.3122 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Echinococcus granulosus geminin 0.0195 0.1907 0.6108
Echinococcus multilocularis musashi 0.0062 0.0447 0.0447
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0105 0.092 0.2946
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0219 0.049
Loa Loa (eye worm) hypothetical protein 0.0029 0.0083 0.0185
Echinococcus granulosus cytoplasmic intermediate filament protein 0.003 0.0096 0.0308
Trypanosoma cruzi transcription factor btf3, putative 0.0075 0.0588 0.1923
Schistosoma mansoni importin beta-1 0.0029 0.0083 0.0266
Plasmodium vivax importin-beta 2, putative 0.0029 0.0083 0.141
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0223 0.0223
Leishmania major cathepsin L-like protease 0.0064 0.0472 0.1542
Schistosoma mansoni alpha-glucosidase 0.014 0.1296 0.4153
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.0506 0.1622
Echinococcus multilocularis geminin 0.0195 0.1907 0.1907
Echinococcus granulosus survival motor neuron protein 1 0.0273 0.2752 0.8817
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.043 0.4475 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0067 0.0506 0.1622
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0163 0.0363
Onchocerca volvulus Huntingtin homolog 0.0263 0.2649 0.5544
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0163 0.0363
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0105 0.092 0.092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0105 0.092 0.2946
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Echinococcus granulosus importin subunit beta 1 0.0029 0.0083 0.0266
Echinococcus multilocularis lysine specific demethylase 5A 0.0067 0.0506 0.0506
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.1543 0.1543
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.043 0.4475 1
Schistosoma mansoni alpha-glucosidase 0.014 0.1296 0.4153
Echinococcus multilocularis snurportin 1 0.0306 0.3122 0.3122
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0163 0.0363
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.043 0.4475 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Schistosoma mansoni survival motor neuron protein 0.0056 0.0377 0.1209
Echinococcus granulosus lamin 0.0062 0.0447 0.1433
Entamoeba histolytica hypothetical protein 0.0041 0.0223 0.0498
Echinococcus multilocularis lamin 0.0062 0.0447 0.0447
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0105 0.092 0.2946
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.043 0.4475 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0163 0.0521
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.043 0.4475 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.043 0.4475 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0083 0.0271
Schistosoma mansoni lamin 0.0062 0.0447 0.1433
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0163 0.0363
Onchocerca volvulus 0.0062 0.0447 0.0171
Entamoeba histolytica hypothetical protein 0.0023 0.0024 0.0053
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0024 0.0053
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Brugia malayi Importin beta-1 subunit 0.0029 0.0083 0.0185
Echinococcus multilocularis survival motor neuron protein 1 0.0273 0.2752 0.2752
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0163 0.0363
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0163 0.0532
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0132 0.1219 0.3987
Trypanosoma brucei glucosidase, putative 0.0036 0.0163 0.0532
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.3059 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.2649 0.592
Onchocerca volvulus 0.043 0.4475 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0333 0.1087
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0059 0.0411 0.1343
Leishmania major hypothetical protein, conserved 0.0132 0.1219 0.3987
Brugia malayi beta-NAC-like protein 0.0075 0.0588 0.1314
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.3059 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0163 0.0363
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.0506 0.1132
Leishmania major mitochondrial DNA polymerase beta 0.03 0.3059 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0297 0.3024 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.1326 0.4335
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0231 0.0757
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0588 0.1314
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.1543 0.1543
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.043 0.4475 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0163 0.0363
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0105 0.092 0.2946
Entamoeba histolytica hypothetical protein 0.0041 0.0223 0.0498
Trypanosoma brucei mitochondrial DNA polymerase beta 0.03 0.3059 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0163 0.0363
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.1266 0.2829
Loa Loa (eye worm) hypothetical protein 0.0273 0.2752 0.6151
Brugia malayi MH2 domain containing protein 0.0137 0.1266 0.2829
Echinococcus granulosus transcription factor btf3 0.0075 0.0588 0.1884
Brugia malayi RNA, U transporter 1 0.0082 0.0662 0.1479
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0105 0.092 0.2055
Onchocerca volvulus 0.0094 0.0795 0.102
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0105 0.092 0.092
Schistosoma mansoni transcription factor btf3 0.0075 0.0588 0.1884
Schistosoma mansoni intermediate filament proteins 0.0062 0.0447 0.1433
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.003 0.0096 0.0096
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0231 0.0757
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0163 0.0532
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.043 0.4475 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0435 0.0972
Schistosoma mansoni hypothetical protein 0.0056 0.0377 0.1209
Schistosoma mansoni hypothetical protein 0.0195 0.1907 0.6108
Echinococcus granulosus intermediate filament protein 0.0062 0.0447 0.1433
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0428 0.0956
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0163 0.0163
Brugia malayi Intermediate filament tail domain containing protein 0.0062 0.0447 0.1
Leishmania major basic transcription factor 3a, putative 0.0075 0.0588 0.1923
Entamoeba histolytica hypothetical protein 0.0075 0.0588 0.1314
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0024 0.0053
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0083 0.0271
Plasmodium falciparum basic transcription factor 3b, putative 0.0075 0.0588 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0472 0.1542
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.1326 0.4335
Brugia malayi jmjC domain containing protein 0.0067 0.0506 0.1132
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0062 0.0447 0.1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0163 0.0363
Brugia malayi hypothetical protein 0.0263 0.2649 0.592
Echinococcus multilocularis lamin dm0 0.0062 0.0447 0.0447

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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