Detailed information for compound 75973

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.459 | Formula: C23H24N4O7
  • H donors: 0 H acceptors: 6 LogP: 1.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H](O[C@@H]1n1cnc2c1ncnc2c1ccc(cc1)C)COC(=O)C
  • InChi: 1S/C23H24N4O7/c1-12-5-7-16(8-6-12)18-19-22(25-10-24-18)27(11-26-19)23-21(33-15(4)30)20(32-14(3)29)17(34-23)9-31-13(2)28/h5-8,10-11,17,20-21,23H,9H2,1-4H3/t17-,20+,21?,23-/m1/s1
  • InChiKey: GIBREQGBOSJSQC-PLCFMAHRSA-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 ImpB/MucB/SamB family protein 0.0023 0.0041 0.0219
Echinococcus multilocularis geminin 0.0371 0.3498 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0107 0.0874 0.465
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0107 0.0874 0.2498
Treponema pallidum penicillin-binding protein (pbp-1) 0.1027 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0454 0.2414
Entamoeba histolytica hypothetical protein 0.0038 0.0196 0.3753
Loa Loa (eye worm) hypothetical protein 0.003 0.0113 0.0602
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0454 0.1297
Echinococcus granulosus geminin 0.0371 0.3498 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0107 0.0874 0.2498
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0454 1
Brugia malayi hypothetical protein 0.0038 0.0196 0.1043
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0405 0.3835 0.4919
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.1879 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0107 0.0874 0.2498
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.037 0.0427
Echinococcus granulosus dna polymerase kappa 0.0023 0.0041 0.0118
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0174 0.1544 0.1949
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0286 0.2657 0.4393
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0107 0.0874 0.2498
Trichomonas vaginalis set domain proteins, putative 0.0237 0.2164 0.5595
Entamoeba histolytica hypothetical protein 0.0038 0.0196 0.3753
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0041 0.0219
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0186 0.0531
Loa Loa (eye worm) hypothetical protein 0.0023 0.0041 0.0219
Plasmodium vivax SET domain protein, putative 0.003 0.0113 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.037 0.0427
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0454 0.1297
Treponema pallidum penicillin-binding protein (pbp-3) 0.08 0.7752 0.6355
Echinococcus multilocularis dna polymerase eta 0.0023 0.0041 0.0118
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.037 0.0553
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0041 0.0118
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0113 0.0323
Trichomonas vaginalis conserved hypothetical protein 0.0405 0.3835 1
Onchocerca volvulus 0.0237 0.2164 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0405 0.3835 0.5147
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0041 0.0219
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0222 0.202 0.1071
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0041 0.0118
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0454 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.08 0.7752 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0107 0.0874 0.2498
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0623 0.5994 0.772
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0113 0.0323
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.037 0.798
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0113 0.0323
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.037 0.1058
Schistosoma mansoni DNA polymerase eta 0.0023 0.0041 0.0118
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0107 0.0874 0.2498
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0623 0.5994 1
Brugia malayi Pre-SET motif family protein 0.0208 0.1879 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0196 0.056
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1027 1 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.037 0.1058
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0454 0.2414
Schistosoma mansoni hypothetical protein 0.0371 0.3498 1
Schistosoma mansoni hypothetical protein 0.0038 0.0196 0.056
Brugia malayi Pre-SET motif family protein 0.003 0.0113 0.0602
Entamoeba histolytica hypothetical protein 0.0038 0.0196 0.3753
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0041 0.0118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0107 0.0874 0.2498
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0454 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0041 0.0118
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0107 0.0874 0.465
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0113 0.0323
Giardia lamblia DINP protein human, muc B family 0.0023 0.0041 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.037 0.1971
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0196 0.056
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0113 0.0323
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0286 0.2657 0.25
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0186 0.0531
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0113 0.0323
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0196 0.056
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0333 0.1772
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0119 0.0995 0.1603
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0174 0.1544 0.2524
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0454 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0113 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0286 0.2657 0.3392
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0623 0.5994 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0113 0.0323
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.037 0.1058
Echinococcus granulosus dna polymerase eta 0.0023 0.0041 0.0118
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0102 0.0292
Schistosoma mansoni hypothetical protein 0.0371 0.3498 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0222 0.202 0.3325
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0041 0.0118
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0454 1
Entamoeba histolytica hypothetical protein 0.0038 0.0196 0.3753
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0454 0.1297

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) < 20 % In vitro inhibition of cell growth (Cytostatic activity) of mouse leukemia L1210 cells (ATCC CCL 219); inhibition @ 10 uM/L ChEMBL. 10794698
Inhibition (functional) < 20 % In vitro inhibition of cell growth (Cytostatic activity) of human cervix carcinoma HeLa S3 cells (ATCC CCL 2.2); inhibition @ 10 uM/L ChEMBL. 10794698
Inhibition (functional) < 20 % In vitro inhibition of cell growth (Cytostatic activity) of human T-lymphoblastoid CCRF-CEM cell line (ATCC CCL 119); inhibition @ 10 uM/L ChEMBL. 10794698

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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