Detailed information for compound 26671

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.445 | Formula: C20H26N4O4
  • H donors: 4 H acceptors: 3 LogP: 1.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)ccc(c2)C(C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C
  • InChi: 1S/C20H26N4O4/c1-12(13-5-6-15-11-16(28-2)8-7-14(15)10-13)18(25)24-17(19(26)27)4-3-9-23-20(21)22/h5-8,10-12,17H,3-4,9H2,1-2H3,(H,24,25)(H,26,27)(H4,21,22,23)/t12?,17-/m0/s1
  • InChiKey: KGEDFWGSSZFCTH-TYJDENFWSA-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
Brugia malayi intermediate filament protein 0.0029 0.0157 0.1546
Loa Loa (eye worm) hypothetical protein 0.0029 0.0157 0.1546
Echinococcus granulosus dihydrofolate reductase 0.0043 0.0307 0.0287
Schistosoma mansoni hypothetical protein 0.0052 0.0417 0.0415
Brugia malayi metabotropic glutamate receptor type 2 0.0038 0.0257 0.2529
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0272 0.2212
Chlamydia trachomatis thymidylate kinase 0.007 0.062 1
Brugia malayi Receptor family ligand binding region containing protein 0.002 0.0049 0.0484
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0328 0.0311
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0272 0.039
Echinococcus granulosus ribonuclease H1 0.0021 0.0065 0.0004
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0043 0.0307 0.2576
Loa Loa (eye worm) thymidylate synthase 0.0104 0.1017 1
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0157 0.1546
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0198 0.1948
Mycobacterium ulcerans thymidylate synthase 0.0104 0.1017 1
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0389 0.0604
Schistosoma mansoni thymidylate kinase 0.007 0.062 0.0652
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.002 0.0049 0.0484
Echinococcus multilocularis thymidylate kinase 0.007 0.062 0.0563
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0026 0.012 0.0109
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0374 0.3676
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0043 0.0307 0.2576
Loa Loa (eye worm) dihydrofolate reductase 0.0043 0.0307 0.3021
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.062 0.103
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0096 0.0926 0.0871
Echinococcus granulosus metabotropic glutamate receptor 2 0.0066 0.0572 0.0596
Loa Loa (eye worm) hypothetical protein 0.0048 0.0374 0.3676
Brugia malayi Dihydrofolate reductase 0.0043 0.0307 0.3021
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0089 0.0842 0.091
Toxoplasma gondii thymidylate kinase 0.007 0.062 0.3857
Loa Loa (eye worm) glutamate receptor 0.0078 0.0718 0.7065
Echinococcus granulosus thymidine kinase 0.0768 0.8638 1
Leishmania major thymidine kinase, putative 0.0494 0.549 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0328 0.3226
Loa Loa (eye worm) thymidylate kinase 0.007 0.062 0.61
Trichomonas vaginalis thymidine kinase, putative 0.0494 0.549 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0328 0.0269
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.1276 0.1222
Schistosoma mansoni hypothetical protein 0.0033 0.0198 0.016
Trypanosoma brucei unspecified product 0.0026 0.012 0.0109
Schistosoma mansoni phosphoglucomutase 0.0021 0.0065 0.0004
Loa Loa (eye worm) hypothetical protein 0.0029 0.0151 0.1485
Echinococcus multilocularis thyroid hormone receptor alpha 0.0137 0.1393 0.134
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0147 0.1505 0.266
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0061 0.0599
Brugia malayi Metabotropic glutamate receptor precursor. 0.0078 0.0718 0.7065
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0272 0.0247
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.007 0.062 0.4411
Schistosoma mansoni phosphoglucomutase 0.0021 0.0065 0.0004
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0157 0.1546
Trichomonas vaginalis thymidine kinase, putative 0.0494 0.549 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0061 0.0599
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0374 0.3676
Schistosoma mansoni ap endonuclease 0.004 0.0272 0.0247
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0147 0.1505 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0272 0.2679
Trypanosoma cruzi thymidine kinase, putative 0.0494 0.549 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0066 0.0572 0.0515
Entamoeba histolytica Thymidylate kinase, putative 0.007 0.062 0.103
Onchocerca volvulus 0.0104 0.1017 1
Brugia malayi thymidylate kinase 0.007 0.062 0.61
Echinococcus multilocularis thymidine kinase 0.0768 0.8638 0.8629
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0147 0.1505 1
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.062 0.103
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.012 0.0109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0328 0.0311
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.007 0.062 0.5851
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0061 0.0599
Echinococcus granulosus thymidine kinase 0.0768 0.8638 1
Echinococcus granulosus thymidylate kinase 0.007 0.062 0.0652
Schistosoma mansoni dihydrofolate reductase 0.0043 0.0307 0.0287
Entamoeba histolytica thymidine kinase, putative 0.0494 0.549 1
Echinococcus multilocularis lamin 0.0029 0.0157 0.0097
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0027 0.0133 0.0133
Leishmania major thymidylate kinase-like protein 0.007 0.062 0.103
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0071 0.0634 0.6233
Onchocerca volvulus 0.0029 0.0157 0.0973
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0328 0.0311
Brugia malayi hypothetical protein 0.005 0.0389 0.3822
Giardia lamblia Deoxynucleoside kinase 0.0379 0.4175 0.7577
Trypanosoma brucei ribonuclease H1 0.0021 0.0065 0.0007
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0147 0.1505 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0272 0.039
Schistosoma mansoni ap endonuclease 0.004 0.0272 0.0247
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.1017 0.1114
Echinococcus granulosus intermediate filament protein 0.0029 0.0157 0.0112
Schistosoma mansoni hypothetical protein 0.0127 0.1276 0.1416
Brugia malayi RNase H family protein 0.0021 0.0065 0.0635
Schistosoma mansoni lamin 0.0029 0.0157 0.0112
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0272 0.039
Onchocerca volvulus Putative thymidylate kinase 0.007 0.062 0.5835
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0272 0.039
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0157 0.1546
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0272 0.039
Trypanosoma brucei RNA helicase, putative 0.0214 0.2278 0.4083
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.1017 1
Echinococcus multilocularis transfer RNA-Ile 0.0768 0.8638 0.8629
Schistosoma mansoni metabotropic glutamate receptor 0.0038 0.0257 0.0229
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0272 0.039
Echinococcus multilocularis dihydrofolate reductase 0.0043 0.0307 0.0248
Schistosoma mansoni thyroid hormone receptor 0.0137 0.1393 0.1553
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0328 0.3226
Schistosoma mansoni thymidylate kinase 0.007 0.062 0.0652
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.002 0.0049 0.0484
Echinococcus multilocularis thymidylate synthase 0.0104 0.1017 0.0962
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0272 0.3741
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0027 0.0133 0.0133
Brugia malayi RNase H family protein 0.0021 0.0065 0.0635
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0272 0.2679
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0272 0.039
Plasmodium vivax thymidylate kinase, putative 0.007 0.062 0.2821
Plasmodium falciparum thymidylate kinase 0.007 0.062 0.2821
Treponema pallidum thymidylate kinase (tmk) 0.007 0.062 1
Echinococcus granulosus lamin dm0 0.0029 0.0157 0.0112
Echinococcus multilocularis musashi 0.0029 0.0157 0.0097
Echinococcus multilocularis lamin dm0 0.0029 0.0157 0.0097
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.005 0.0389 0.0604
Schistosoma mansoni phosphoglucomutase 0.0021 0.0065 0.0004
Loa Loa (eye worm) hypothetical protein 0.0033 0.0198 0.1948
Trichomonas vaginalis thymidine kinase, putative 0.0494 0.549 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0096 0.0926 0.1009
Echinococcus granulosus thymidylate synthase 0.0104 0.1017 0.1114
Schistosoma mansoni hypothetical protein 0.0214 0.2278 0.2585
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.1017 1
Echinococcus multilocularis thymidine kinase 0.0768 0.8638 0.8629
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0272 0.2212
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.1276 0.1416
Toxoplasma gondii exonuclease III APE 0.004 0.0272 0.1443
Leishmania major hypothetical protein, conserved 0.0027 0.0133 0.0133
Schistosoma mansoni intermediate filament proteins 0.0029 0.0157 0.0112
Schistosoma mansoni lamin 0.0029 0.0157 0.0112
Loa Loa (eye worm) glutamate receptor 0.0031 0.0173 0.1697
Giardia lamblia CDC8 0.007 0.062 0.103
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0374 0.3676
Mycobacterium ulcerans thymidylate kinase 0.007 0.062 0.5851
Mycobacterium tuberculosis Hypothetical protein 0.005 0.0389 0.3428
Giardia lamblia Ribonuclease H 0.0021 0.0065 0.0007
Trichomonas vaginalis ribonuclease H1, putative 0.0021 0.0065 0.0007
Trypanosoma brucei thymidine kinase 0.0494 0.549 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0926 0.911
Leishmania major ribonuclease H1, putative 0.0021 0.0065 0.0007
Loa Loa (eye worm) hypothetical protein 0.0021 0.0061 0.0599
Trypanosoma brucei thymidylate kinase, putative 0.007 0.062 0.103
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0768 0.8638 1
Echinococcus granulosus lamin 0.0029 0.0157 0.0112
Loa Loa (eye worm) hypothetical protein 0.002 0.0049 0.0484
Trypanosoma brucei thymidylate kinase, putative 0.007 0.062 0.103
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.062 0.103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0328 0.0269
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0272 0.039
Schistosoma mansoni metabotropic glutamate receptor 0.0066 0.0572 0.0596
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.0272 0.3741
Trypanosoma cruzi ribonuclease H1, putative 0.0021 0.0065 0.0007
Trypanosoma cruzi thymidine kinase, putative 0.0494 0.549 1
Schistosoma mansoni thyroid hormone receptor 0.0137 0.1393 0.1553
Echinococcus multilocularis ribonuclease H1 0.0021 0.0065 0.0004
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0147 0.1505 0.266
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0147 0.1505 0.266
Onchocerca volvulus 0.0029 0.0157 0.0973
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0328 0.0311
Schistosoma mansoni thymidine kinase 0.0768 0.8638 1
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.007 0.062 1
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.062 0.103
Schistosoma mansoni hypothetical protein 0.007 0.062 0.0652
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.012 0.0109
Giardia lamblia Thymidine kinase 0.0494 0.549 1
Trypanosoma cruzi ribonuclease H1, putative 0.0021 0.0065 0.0007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0328 0.0311
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0272 0.0213
Brugia malayi dihydrofolate reductase family protein 0.0043 0.0307 0.3021
Brugia malayi thymidylate synthase 0.0104 0.1017 1
Brugia malayi RNase H family protein 0.0021 0.0065 0.0635
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.012 0.0109

Activities

Activity type Activity value Assay description Source Reference
Drug release (ADMET) = 0 % Lysozyme-cojugated prodrugs: in vitro stability at pH 5 ChEMBL. 1560438
Drug release (functional) = 0 % Lysozyme-cojugated prodrugs: in vitro stability at pH 7.4 ChEMBL. 1560438
Drug release (functional) = 0 % Lysozyme-cojugated prodrugs: in vitro stability at pH 5 ChEMBL. 1560438

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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