Detailed information for compound 1773709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.322 | Formula: C16H16N4O5
  • H donors: 4 H acceptors: 5 LogP: -0.07 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@H]1O[C@@H]1C(=O)O)Nc1ccccc1
  • InChi: 1S/C16H16N4O5/c21-14(19-9-4-2-1-3-5-9)11(6-10-7-17-8-18-10)20-15(22)12-13(25-12)16(23)24/h1-5,7-8,11-13H,6H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-/m0/s1
  • InChiKey: PRVIYPRSKHEUJF-AVGNSLFASA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calpain 1, (mu/I) large subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus calpain A calpain 1, (mu/I) large subunit 714 aa 753 aa 31.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis voltage gated potassium channel 0.0054 0.0431 0.0431
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0069 0.0647 0.0647
Trypanosoma cruzi casein kinase II, putative 0.0704 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0704 1 1
Leishmania major casein kinase II, putative 0.0704 1 1
Trypanosoma brucei Casein kinase II 0.0704 1 1
Mycobacterium leprae Possible transporter protein 0.0054 0.0431 0.5
Giardia lamblia Kinase, CMGC CK2 0.0704 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Loa Loa (eye worm) calpain family protein 1 0.0048 0.0348 0.0348
Entamoeba histolytica casein kinase, putative 0.0704 1 1
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0546 0.7668 0.7668
Echinococcus multilocularis calpain A 0.0069 0.0647 0.0647
Plasmodium vivax unspecified product 0.0704 1 1
Schistosoma mansoni hypothetical protein 0.0054 0.0431 0.0431
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0054 0.0431 0.0431
Trypanosoma brucei STE group serine/threonine-protein kinase, putative 0.0063 0.0556 0.0556
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.0647 0.0647
Loa Loa (eye worm) hypothetical protein 0.0048 0.0348 0.0348
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0054 0.0431 0.0431
Plasmodium falciparum casein kinase 2, alpha subunit 0.0704 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0431 0.0431
Brugia malayi calpain family protein 1 0.0066 0.0603 0.0603
Echinococcus granulosus single minded 2 0.0054 0.0431 0.0431
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0431 0.0431
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0704 1 1
Onchocerca volvulus 0.0546 0.7668 1
Echinococcus granulosus voltage gated potassium channel 0.0054 0.0431 0.0431
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0493 0.0493
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0431 0.0431
Loa Loa (eye worm) hypothetical protein 0.0041 0.0238 0.0238
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0431 0.0431
Schistosoma mansoni protein kinase 0.0704 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.0647 0.0647
Schistosoma mansoni 60S ribosomal protein L21 0.0054 0.0431 0.0431
Brugia malayi calpain family protein 1 0.0066 0.0603 0.0603
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0054 0.0431 0.0431
Trichomonas vaginalis CMGC family protein kinase 0.0704 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0431 0.0431
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.0603 0.0603
Echinococcus multilocularis calpain family protein 1, d 0.0048 0.0348 0.0348
Toxoplasma gondii CMGC kinase, CK2 family 0.0704 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0603 0.0603
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0054 0.0431 0.0431
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.0647 0.0647
Echinococcus multilocularis casein kinase ii subunit alpha 0.0704 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0704 1 1
Echinococcus granulosus calpain A 0.0069 0.0647 0.0647
Loa Loa (eye worm) calpain family protein 1 0.0066 0.0603 0.0603
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0704 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0431 0.0431

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5000 nM Inhibition FRET Assay BINDINGDB. No reference
IC50 (binding) = 5 uM Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay ChEMBL. 23834438

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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