Detailed information for compound 1991267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.475 | Formula: C23H25N5O5
  • H donors: 3 H acceptors: 4 LogP: 0.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)N)NCC(=O)N1CCOC(C1)CN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C23H25N5O5/c24-16-7-5-15(6-8-16)11-25-23(32)26-12-20(29)27-9-10-33-17(13-27)14-28-21(30)18-3-1-2-4-19(18)22(28)31/h1-8,17H,9-14,24H2,(H2,25,26,32)
  • InChiKey: LQMKNSYNNIHCSU-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
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.0833 1
Echinococcus granulosus dna polymerase kappa 0.0043 0.0833 0.0696
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0121 0.2916 0.2811
Leishmania major DNA polymerase kappa, putative 0.0043 0.0833 1
Loa Loa (eye worm) fatty acid synthase 0.0028 0.0443 0.369
Schistosoma mansoni hypothetical protein 0.0017 0.0147 0.0101
Schistosoma mansoni hypothetical protein 0.0387 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.003 0.05 0.6002
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0021 0.0239 0.2865
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0054 0.1133 0.3786
Trichomonas vaginalis DNA polymerase eta, putative 0.0043 0.0833 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0833 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0028 0.0429 0.5155
Loa Loa (eye worm) hypothetical protein 0.0016 0.0118 0.0703
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0043 0.0833 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0043 0.0833 1
Plasmodium vivax DNA repair protein REV1, putative 0.0013 0.0047 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0121 0.2916 0.2811
Onchocerca volvulus 0.005 0.1015 0.9285
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0147 0.0349
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0043 0.0833 0.0696
Schistosoma mansoni hypothetical protein 0.0387 1 1
Trypanosoma brucei unspecified product 0.0043 0.0833 1
Schistosoma mansoni hypothetical protein 0.0017 0.0147 0.0101
Schistosoma mansoni hypothetical protein 0.0017 0.0147 0.0101
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0027 0.0403 0.3323
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0833 1
Schistosoma mansoni DNA polymerase eta 0.0043 0.0833 0.079
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.0453 0.5165
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0833 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1127 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.003 0.05 0.5765
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.0304 0.3276
Trypanosoma brucei unspecified product 0.003 0.0479 0.55
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.05 0.5765
Loa Loa (eye worm) hypothetical protein 0.0048 0.0969 0.8544
Echinococcus multilocularis dna polymerase eta 0.0043 0.0833 0.0696
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0029 0.0453 0.4065
Loa Loa (eye worm) hypothetical protein 0.0054 0.1127 1
Schistosoma mansoni hypothetical protein 0.0037 0.0673 0.063
Schistosoma mansoni hypothetical protein 0.0121 0.2916 0.2883
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.003 0.05 0.481
Loa Loa (eye worm) hypothetical protein 0.0017 0.0147 0.0963
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.0833 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.0326 0.3914
Mycobacterium tuberculosis Polyketide synthase Pks12 0.003 0.05 0.6002
Brugia malayi hypothetical protein 0.0121 0.2916 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0043 0.0828 0.9948
Mycobacterium ulcerans thioesterase TesA 0.0024 0.0326 0.3553
Onchocerca volvulus Fatty acid synthase homolog 0.0051 0.1063 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0833 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0043 0.0828 0.9945
Leishmania major DNA polymerase eta, putative 0.0043 0.0833 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.0453 0.5165
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0043 0.0833 0.079
Entamoeba histolytica hypothetical protein 0.0121 0.2916 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0833 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0019 0.0195 0.1891
Mycobacterium ulcerans polyketide synthase 0.0029 0.0453 0.5165
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0403 0.1241
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0833 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1127 0.3766
Entamoeba histolytica hypothetical protein 0.0121 0.2916 1
Echinococcus granulosus dna polymerase eta 0.0043 0.0833 0.0696
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0673 0.2184
Schistosoma mansoni terminal deoxycytidyl transferase 0.0043 0.0833 0.079
Trypanosoma brucei DNA polymerase eta, putative 0.0043 0.0833 1
Trypanosoma brucei unspecified product 0.003 0.0479 0.55
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0028 0.0429 0.5155
Mycobacterium ulcerans polyketide synthase 0.003 0.05 0.5765
Schistosoma mansoni hypothetical protein 0.0017 0.0147 0.0101
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0833 0.274
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0027 0.0403 0.4835
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Toxoplasma gondii type I fatty acid synthase, putative 0.002 0.0234 0.4127
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0479 0.55
Loa Loa (eye worm) hypothetical protein 0.0037 0.0673 0.5817
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1127 0.3766
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.003 0.05 0.481
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0833 0.274
Mycobacterium leprae Probable polyketide synthase Pks1 0.003 0.05 0.481
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0833 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0019 0.0195 0.1891
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0043 0.0833 0.0696
Plasmodium falciparum DNA repair protein REV1, putative 0.0013 0.0047 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0047 0.0041
Toxoplasma gondii type I fatty acid synthase, putative 0.003 0.05 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0043 0.0828 0.9948
Schistosoma mansoni transcription factor LCR-F1 0.0121 0.2916 0.2883
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0043 0.0833 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.0326 0.2064
Mycobacterium ulcerans thioesterase 0.0024 0.0326 0.3553
Giardia lamblia DINP protein human, muc B family 0.0043 0.0833 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0147 0.0963
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0029 0.0453 0.1415
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.0453 0.5165
Echinococcus multilocularis dna polymerase kappa 0.0043 0.0833 0.0696
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0016 0.0125 0.1498
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.0453 0.5165
Loa Loa (eye worm) hypothetical protein 0.0043 0.0833 0.7286
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.003 0.05 0.6002
Mycobacterium leprae Polyketide synthase Pks13 0.0043 0.0828 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0029 0.0453 0.5435
Entamoeba histolytica hypothetical protein 0.0121 0.2916 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0479 0.55
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0043 0.0833 0.7286
Echinococcus multilocularis geminin 0.0387 1 1
Entamoeba histolytica hypothetical protein 0.0121 0.2916 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0479 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0833 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0833 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0029 0.0453 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.0304 0.3276
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0023 0.0304 0.172
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.0453 0.5435
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0147 0.0349
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.0453 0.5435
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0833 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0014 0.0077 0.0666
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.0314 0.3772
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0019 0.0186 0.3069

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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