Detailed information for compound 1704207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.452 | Formula: C21H23N7O3
  • H donors: 0 H acceptors: 5 LogP: 1.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1nccn1C)C
  • InChi: 1S/C21H23N7O3/c1-15(2)27(11-20-23-8-9-26(20)3)21(29)19-10-18(31-25-19)12-30-17-6-4-16(5-7-17)28-14-22-13-24-28/h4-10,13-15H,11-12H2,1-3H3
  • InChiKey: MYCOYMPKLKDWMD-UHFFFAOYSA-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
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0051 0.023 0.0049
Echinococcus multilocularis thymidylate synthase 0.0107 0.0947 0.0947
Loa Loa (eye worm) hypothetical protein 0.0816 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0816 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0336 0.387 0.3784
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0078 0.057 0.057
Loa Loa (eye worm) calcium channel 0.0078 0.057 0.0439
Loa Loa (eye worm) thymidylate synthase 0.0107 0.0947 0.0821
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0816 1 1
Echinococcus granulosus dihydrofolate reductase 0.0044 0.0137 0.0137
Echinococcus granulosus Protein patched homolog 1 0.0336 0.387 0.387
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0107 0.0947 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0383 0.4468 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0078 0.057 0.057
Onchocerca volvulus 0.0107 0.0947 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0336 0.387 0.387
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0078 0.057 0.0439
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0078 0.057 0.057
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 0.1504 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0044 0.0137 0.0137
Brugia malayi hypothetical protein 0.0051 0.023 0.0094
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0078 0.057 0.057
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0336 0.387 0.3784
Trichomonas vaginalis conserved hypothetical protein 0.0336 0.387 0.8588
Echinococcus granulosus Niemann Pick C1 protein 0.0336 0.387 0.387
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 0.1504 0.5
Echinococcus granulosus thymidylate synthase 0.0107 0.0947 0.0947
Schistosoma mansoni patched 1 0.0336 0.387 0.3784
Mycobacterium ulcerans thymidylate synthase 0.0107 0.0947 0.0821
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0816 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0078 0.057 0.057
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0383 0.4468 1
Brugia malayi thymidylate synthase 0.0107 0.0947 0.0821
Chlamydia trachomatis dihydrofolate reductase 0.0044 0.0137 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0107 0.0947 0.0821
Echinococcus granulosus sterol regulatory element binding protein 0.0336 0.387 0.387
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0078 0.057 0.0439
Echinococcus multilocularis protein dispatched 1 0.0336 0.387 0.387
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0151 0.1504 0.1346
Loa Loa (eye worm) hypothetical protein 0.0078 0.057 0.0439
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0816 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0078 0.057 0.0439
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0107 0.0947 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0078 0.057 0.057
Schistosoma mansoni voltage-gated cation channel 0.0078 0.057 0.0439
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0383 0.4468 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0816 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0816 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0078 0.057 0.057
Echinococcus multilocularis protein patched 0.0336 0.387 0.387
Mycobacterium tuberculosis Hypothetical protein 0.0051 0.023 0.1148
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0816 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0078 0.057 0.057
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0151 0.1504 0.1346
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0151 0.1504 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0383 0.4468 1
Brugia malayi CHE-14 protein 0.0336 0.387 0.3784
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0816 1 1
Echinococcus granulosus voltage dependent calcium channel 0.0078 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0336 0.387 0.3784
Echinococcus multilocularis voltage dependent calcium channel 0.0078 0.057 0.057
Echinococcus multilocularis Niemann Pick C1 protein 0.0336 0.387 0.387

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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