Detailed information for compound 1598843

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1481.43 | Formula: C61H98N10O28P2
  • H donors: 17 H acceptors: 20 LogP: -4.08 Rotable bonds: 62
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)[C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CC(C)C
  • InChi: 1S/C61H98N10O28P2/c1-36(2)30-46(55(62)79)69-61(85)54(39(6)73)71-57(81)45(16-17-52(77)78)68-58(82)49(33-42-10-14-44(15-11-42)99-101(89,90)91)67-51(76)35-97-29-28-96-27-26-95-25-24-94-23-22-93-21-20-92-19-18-63-56(80)47(31-37(3)4)66-50(75)34-64-60(84)53(38(5)72)70-59(83)48(65-40(7)74)32-41-8-12-43(13-9-41)98-100(86,87)88/h8-15,36-39,45-49,53-54,72-73H,16-35H2,1-7H3,(H2,62,79)(H,63,80)(H,64,84)(H,65,74)(H,66,75)(H,67,76)(H,68,82)(H,69,85)(H,70,83)(H,71,81)(H,77,78)(H2,86,87,88)(H2,89,90,91)/t38-,39-,45+,46+,47+,48+,49+,53+,54+/m1/s1
  • InChiKey: UTAIMHMEFWMDBI-HVVAZQHLSA-N  


Substructure search Similarity search

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 spleen tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
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 sodium-dependent neurotransmitter transporter 0.0431 0.166 0.1626
Brugia malayi Metabotropic glutamate receptor precursor. 0.0044 0.0131 0.0131
Loa Loa (eye worm) glutamate receptor 0.0044 0.0131 0.0131
Loa Loa (eye worm) hypothetical protein 0.254 1 1
Plasmodium falciparum transporter, putative 0.0431 0.166 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.254 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0431 0.166 0.1626
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0431 0.166 0.1574
Brugia malayi metabotropic glutamate receptor type 2 0.0022 0.0041 0.0041
Loa Loa (eye worm) glutamate receptor 0.0017 0.0024 0.0024
Echinococcus multilocularis sodium and chloride dependent glycine 0.0431 0.166 0.1574
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Loa Loa (eye worm) hypothetical protein 0.0055 0.0171 0.0171
Echinococcus granulosus metabotropic glutamate receptor 5 0.0055 0.0171 0.007
Treponema pallidum sodium- and chloride- dependent transporter 0.254 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0431 0.166 0.1626
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0431 0.166 0.1626
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0431 0.166 0.166
Schistosoma mansoni sodium/chloride dependent transporter 0.0431 0.166 0.1626
Loa Loa (eye worm) solute carrier family 6 member 4 0.254 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0431 0.166 0.1626
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0431 0.166 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0037 0.0102 0.0062
Loa Loa (eye worm) hypothetical protein 0.254 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.166
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0431 0.166 0.1574
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.1 0.0907
Loa Loa (eye worm) serotonin transporter b 0.254 1 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0431 0.166 0.1574
Schistosoma mansoni tyrosine kinase 0.0264 0.1 0.0963
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0055 0.0171 0.007
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0431 0.166 0.1574
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.166
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0431 0.166 0.1626
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Brugia malayi hypothetical protein 0.0431 0.166 0.166
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0431 0.166 0.1574
Echinococcus granulosus sodium and chloride dependent glycine 0.0431 0.166 0.1574
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0431 0.166 0.1574
Onchocerca volvulus 0.254 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0431 0.166 0.1574
Toxoplasma gondii hypothetical protein 0.0431 0.166 0.5
Loa Loa (eye worm) hypothetical protein 0.254 1 1
Plasmodium falciparum amino acid transporter, putative 0.0431 0.166 0.5
Plasmodium vivax amine transporter, putative 0.0431 0.166 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0051 0.0155 0.0115
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0431 0.166 0.1626
Toxoplasma gondii hypothetical protein 0.0431 0.166 0.5
Echinococcus multilocularis serotonin transporter 0.254 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.004 0.0114 0.0114
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.166
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.166
Echinococcus granulosus serotonin transporter 0.254 1 1
Plasmodium vivax hypothetical protein, conserved 0.0431 0.166 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0431 0.166 0.1626
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Loa Loa (eye worm) hypothetical protein 0.0431 0.166 0.166
Echinococcus granulosus sodium and chloride dependent glycine 0.0431 0.166 0.1574
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0431 0.166 0.1626
Loa Loa (eye worm) norepinephrine transporter 0.254 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.254 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.1 0.0907
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0431 0.166 0.1574
Schistosoma mansoni tyrosine kinase 0.0258 0.0976 0.0939
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.166
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0431 0.166 0.1626
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0431 0.166 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.2 uM Binding affinity for Syk tandem SH2 domain in surface plasmon resonance assay (SPR) ChEMBL. 12657254
Kd (binding) = 0.34 uM Dissociation binding constant for Syk tandem SH2 domain ChEMBL. 12657254

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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