Detailed information for compound 35357

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 635.642 | Formula: C30H42N3O10P
  • H donors: 4 H acceptors: 7 LogP: 0.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CCC2(C(=C1)CCC1[C@H]2CCC2(C1CC[C@H]2C(=O)COP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)C)C
  • InChi: 1S/C30H42N3O10P/c1-29-10-7-17(34)13-16(29)3-4-18-19-5-6-21(30(19,2)11-8-20(18)29)22(35)14-41-44(39,40)42-15-23-25(36)26(37)27(43-23)33-12-9-24(31)32-28(33)38/h9,12-13,18-21,23,25-27,36-37H,3-8,10-11,14-15H2,1-2H3,(H,39,40)(H2,31,32,38)/t18?,19?,20-,21+,23?,25?,26?,27?,29?,30?/m0/s1
  • InChiKey: UCEAXHQPVSNSCG-DZGYEZEDSA-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
Echinococcus multilocularis small conductance calcium activated potassium 0.032 0.6429 1
Loa Loa (eye worm) hypothetical protein 0.032 0.6429 0.6429
Schistosoma mansoni calcium-activated potassium channel 0.032 0.6429 1
Schistosoma mansoni hypothetical protein 0.032 0.6429 1
Loa Loa (eye worm) hypothetical protein 0.0431 1 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0174 0.173 0.5
Plasmodium falciparum choline kinase 0.0174 0.173 0.5
Plasmodium vivax choline kinase, putative 0.0174 0.173 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.0439 0.0439
Echinococcus granulosus small conductance calcium activated potassium 0.032 0.6429 1
Onchocerca volvulus 0.0431 1 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0174 0.173 0.173

Activities

Activity type Activity value Assay description Source Reference
ED 50 (functional) = 0.05 uM In Vitro evaluation of the compound for the antiproliferative activity by observing the growth inhibition of L1210 lymphoid leukemia cells in culture at 72 hour ChEMBL. 7452687
ILS (functional) = 88 % Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers ChEMBL. 7452687
ILS (functional) = 95 % Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers ChEMBL. 7452687
ILS (functional) = 138 % Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers ChEMBL. 7452687
Survival time (functional) = 8 day Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined as Survival time in days; Range is 8-21 days ChEMBL. 7452687
Survival time (functional) = 14 day Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined as Survival time in days; Range is 14- >45 days ChEMBL. 7452687
Survival time (functional) = 17 day Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined as Survival time in days; Range is 17-24 days ChEMBL. 7452687
Survivors (functional) = 0 Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined and number of animals survived on 30 th day were reported; 0/8 ChEMBL. 7452687
Survivors (functional) = 0 Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined and number of animals survived on 30 th day were reported; 0/8 ChEMBL. 7452687
Survivors (functional) = 1 Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined and number of animals survived on 30 th day were reported; 1/8 ChEMBL. 7452687
T/C (functional) = 16 Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose of 25 mg/kg/day x 5 was determined as mean survival of treated group compared to untreated; 16/8.5 ChEMBL. 7452687
T/C (functional) = 18.5 Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose of 75 mg/kg/day x 5 was determined as mean survival of treated group compared to untreated; 18.5/9.5 ChEMBL. 7452687
T/C (functional) = 19 Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose of 50 mg/kg/day x 5 was determined as mean survival of treated group compared to untreated; 19/8 ChEMBL. 7452687
Weight change (functional) = -0.94 g mouse-1 Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day ChEMBL. 7452687
Weight change (functional) = -0.54 g mouse-1 Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day ChEMBL. 7452687
Weight change (functional) = -0.09 g mouse-1 Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day ChEMBL. 7452687

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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