Detailed information for compound 103458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.264 | Formula: C9H20Cl2N2NaO7PS2
  • H donors: 2 H acceptors: 5 LogP: -0.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCCS(=O)(=O)[O-].ClCCN(P1(=O)OCCC(N1)OO)CCCl.[Na+]
  • InChi: 1S/C7H15Cl2N2O4P.C2H6O3S2.Na/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16;3-7(4,5)2-1-6;/h7,12H,1-6H2,(H,10,13);6H,1-2H2,(H,3,4,5);/q;;+1/p-1
  • InChiKey: COELOVMAJOGPDD-UHFFFAOYSA-M  

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
Schistosoma mansoni furin-1 (S08 family) 0.0553 0.461 0.461
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Loa Loa (eye worm) hypothetical protein 0.0545 0.4534 0.4116
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0246 0.1477 0.3006
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0347 0.2509 0.5109
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0442 0.3485 0.2988
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0347 0.2509 0.5109
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.108 1 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0582 0.4912 0.6257
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Echinococcus multilocularis neuroendocrine convertase 2 0.0845 0.7598 1
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0293 0.1955 0.398
Echinococcus multilocularis epidermal growth factor receptor 0.0178 0.0788 0.0511
Onchocerca volvulus 0.0142 0.0422 1
Echinococcus multilocularis Furin 1 0.0347 0.2509 0.2909
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0347 0.2509 0.5109
Brugia malayi celfurPC protein 0.0835 0.7491 0.7276
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0347 0.2509 0.5109
Echinococcus multilocularis 0.0835 0.7491 0.9851
Schistosoma mansoni hypothetical protein 0.0246 0.1477 0.1477
Brugia malayi neuroendocrine convertase 1 precursor 0.0969 0.8862 0.8765
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0293 0.1955 0.398
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0347 0.2509 0.2509
Echinococcus granulosus neuroendocrine convertase 2 0.0845 0.7598 0.7492
Trichomonas vaginalis hypothetical protein 0.0246 0.1477 0.3006
Brugia malayi Protein kinase domain containing protein 0.0442 0.3485 0.2928
Brugia malayi proprotein convertase 2 0.0845 0.7598 0.7392
Loa Loa (eye worm) endoprotease bli-4 0.108 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0178 0.0788 0.0084
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0582 0.4912 1
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Echinococcus granulosus epidermal growth factor receptor 0.0178 0.0788 0.0383
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0347 0.2509 0.5109
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Loa Loa (eye worm) hypothetical protein 0.108 1 1
Echinococcus granulosus Furin 1 0.0347 0.2509 0.218
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0347 0.2509 0.5109
Loa Loa (eye worm) proprotein convertase 2 0.0347 0.2509 0.1937
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Schistosoma mansoni serine/threonine protein kinase 0.0142 0.0422 0.0422
Schistosoma mansoni tyrosine kinase 0.0178 0.0788 0.0788
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0582 0.4912 0.4688
Giardia lamblia Furin precursor putative serine protease 0.0293 0.1955 1
Echinococcus granulosus furin 0.108 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1477 0.3006
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0582 0.4912 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 90 uM Concentration required to reduce the viability of L1210 cells by 50% after 1-h incubation at 37 degrees C ChEMBL. 1992116
IC50 (functional) = 90 uM Concentration required to reduce the viability of L1210 cells by 50% after 1-h incubation at 37 degrees C ChEMBL. 1992116

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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