Detailed information for compound 1827608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.328 | Formula: C15H18N4O4
  • H donors: 3 H acceptors: 5 LogP: -0.29 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N(C)C)C#C
  • InChi: 1S/C15H18N4O4/c1-4-8-5-19(15-12(22)11(21)9(6-20)23-15)14-10(8)13(18(2)3)16-7-17-14/h1,5,7,9,11-12,15,20-22H,6H2,2-3H3/t9-,11-,12-,15-/m1/s1
  • InChiKey: FODUIMWZKXSZFU-SDBHATRESA-N  

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 Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.006 0.0057 0.0046
Brugia malayi Protein kinase domain containing protein 0.119 0.5284 0.5279
Echinococcus granulosus carbonic anhydrase 0.0994 0.4376 0.4376
Echinococcus granulosus sodium channel protein 0.0051 0.0013 0.0013
Loa Loa (eye worm) TTK protein kinase 0.119 0.5284 0.5279
Echinococcus granulosus carbonic anhydrase 0.0994 0.4376 0.4376
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0994 0.4376 0.4369
Loa Loa (eye worm) hypothetical protein 0.0109 0.0286 0.0275
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.119 0.5284 0.5284
Leishmania major carbonic anhydrase-like protein 0.2209 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.2209 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2209 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0107 0.0276 0.0265
Schistosoma mansoni carbonic anhydrase 0.0994 0.4376 0.4369
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0109 0.0286 0.0275
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0051 0.0013 0.0013
Echinococcus granulosus potassium voltage gated channel protein 0.006 0.0057 0.0057
Schistosoma mansoni carbonic anhydrase-related 0.0994 0.4376 0.4369
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2209 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0306 0.0294
Loa Loa (eye worm) hypothetical protein 0.0994 0.4376 0.4369
Schistosoma mansoni hypothetical protein 0.0994 0.4376 0.4369
Echinococcus granulosus carbonic anhydrase II 0.2209 1 1
Loa Loa (eye worm) hypothetical protein 0.0994 0.4376 0.4369
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2209 1 0.5
Echinococcus granulosus shaker cognate 0.006 0.0057 0.0057
Schistosoma mansoni carbonic anhydrase-related 0.0994 0.4376 0.4369
Schistosoma mansoni carbonic anhydrase-related 0.0994 0.4376 0.4369
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.119 0.5284 0.5279
Echinococcus multilocularis shaker cognate 0.006 0.0057 0.0057
Echinococcus multilocularis potassium voltage gated channel protein 0.0107 0.0276 0.0276
Schistosoma mansoni voltage-gated potassium channel 0.006 0.0057 0.0046
Schistosoma mansoni voltage-gated potassium channel 0.0096 0.0224 0.0213
Trichomonas vaginalis CAMK family protein kinase 0.119 0.5284 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0994 0.4376 0.4369
Echinococcus multilocularis potassium voltage gated channel protein 0.0109 0.0286 0.0286
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0994 0.4376 0.4369
Echinococcus multilocularis carbonic anhydrase 0.0994 0.4376 0.4376
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.01 0.024 0.024
Schistosoma mansoni voltage-gated potassium channel 0.0109 0.0286 0.0275
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0994 0.4376 0.4369
Echinococcus granulosus carbonic anhydrase 0.0994 0.4376 0.4376
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.119 0.5284 0.5284
Echinococcus multilocularis sodium channel protein 0.0051 0.0013 0.0013
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2209 1 1
Trichomonas vaginalis CAMK family protein kinase 0.119 0.5284 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0109 0.0286 0.0275
Toxoplasma gondii hypothetical protein 0.0994 0.4376 0.5
Loa Loa (eye worm) hypothetical protein 0.0994 0.4376 0.4369
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0994 0.4376 0.4369
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0994 0.4376 0.4369
Echinococcus granulosus potassium voltage gated channel protein 0.0107 0.0276 0.0276
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2209 1 0.5
Plasmodium falciparum carbonic anhydrase 0.0994 0.4376 0.5
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0096 0.0224 0.0213
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2209 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.2209 1 1
Brugia malayi hypothetical protein 0.0114 0.0306 0.0294
Echinococcus multilocularis carbonic anhydrase II 0.2209 1 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0109 0.0286 0.0286
Echinococcus multilocularis carbonic anhydrase 0.0994 0.4376 0.4376
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.119 0.5284 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.006 0.0057 0.0046
Giardia lamblia Kinase, TTK 0.119 0.5284 0.5
Echinococcus multilocularis carbonic anhydrase 0.0994 0.4376 0.4376
Echinococcus granulosus potassium voltage gated channel protein 0.0109 0.0286 0.0286
Echinococcus multilocularis potassium voltage gated channel protein 0.006 0.0057 0.0057

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli CCM 3954 after 24 hrs ChEMBL. 24397620
Activity (functional) Antifungal activity against Candida albicans after 48 hrs ChEMBL. 24397620
Activity (functional) Antibacterial activity against multi-resistant Escherichia coli C/16702 after 24 hrs ChEMBL. 24397620
IC50 (functional) = 1.32 uM Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay ChEMBL. 24397620
IC50 (ADMET) = 36.1 uM Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay ChEMBL. 24397620

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24397620

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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