Detailed information for compound 302222

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 833.65 | Formula: C33H46N3O16P3
  • H donors: 9 H acceptors: 12 LogP: -1.51 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@H]1[C@@H](OP(=O)(OCCCNC(=O)c2ccc(cc2)C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O
  • InChi: 1S/C33H46N3O16P3/c1-35(2)24-14-10-21(11-15-24)26(22-12-16-25(17-13-22)36(3)4)20-6-8-23(9-7-20)33(40)34-18-5-19-49-55(47,48)52-30-27(37)28(38)31(50-53(41,42)43)32(29(30)39)51-54(44,45)46/h6-17,26-32,37-39H,5,18-19H2,1-4H3,(H,34,40)(H,47,48)(H2,41,42,43)(H2,44,45,46)/t27-,28+,29+,30-,31-,32-/m1/s1
  • InChiKey: IYCZDZCCKLYOCS-XHHIYLIXSA-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 inositol 1,4,5-trisphosphate receptor, type 1 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_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma mansoni inositol 145-trisphosphate receptor Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum Inositol 1,4,5-trisphosphate receptor type 1, putative Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma mansoni inositol 145-trisphosphate receptor Get druggable targets OG5_129492 All targets in OG5_129492
Brugia malayi cation channel family protein Get druggable targets OG5_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum ko:K04959 inositol 1,4,5-triphosphate receptor, type 2, putative Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum ko:K04958 inositol 1,4,5-triphosphate receptor, type 1, putative Get druggable targets OG5_129492 All targets in OG5_129492

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 hormone-sensitive lipase (S09 family) 0.1646 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0216 0.0083
Schistosoma mansoni ryanodine receptor related 0.0131 0.0372 0.0159
Loa Loa (eye worm) hypothetical protein 0.0125 0.0334 0.0203
Loa Loa (eye worm) hypothetical protein 0.0128 0.035 0.0219
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0111 0.0241 0.5
Echinococcus multilocularis hormone sensitive lipase 0.1646 1 1
Leishmania major hypothetical protein, conserved 0.0075 0.0015 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0094 0.0134 0.0134
Echinococcus multilocularis ryanodine receptor 44f 0.0094 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.1646 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1646 1 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0163 0.0575 0.0367
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0111 0.0241 0.5
Brugia malayi cation channel family protein 0.0201 0.0813 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1646 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 170 nM Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor ChEMBL. 11958992
Kd (binding) = 170 nM Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor ChEMBL. 11958992
Kd (binding) = 3200 nM Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor ChEMBL. 11958992
Kd (binding) = 3200 nM Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor ChEMBL. 11958992
Relative affinity (binding) = 0.47 Affinity of the compound towards IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor was determined relative to compound 2 ChEMBL. 11958992
Relative affinity (binding) = 8.8 Affinity of the compound towards IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor was determined relative to compound 2 ChEMBL. 11958992

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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