Detailed information for compound 162193

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.62 | Formula: C25H37N9O3
  • H donors: 8 H acceptors: 3 LogP: -0.46 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=NCCCC(C(=O)NCCNCCCCCNC1=C(C(=O)NC1=O)c1cc2c([nH]1)cccc2)N)N
  • InChi: 1S/C25H37N9O3/c26-17(8-6-12-32-25(27)28)22(35)31-14-13-29-10-4-1-5-11-30-21-20(23(36)34-24(21)37)19-15-16-7-2-3-9-18(16)33-19/h2-3,7,9,15,17,29,33H,1,4-6,8,10-14,26H2,(H,31,35)(H4,27,28,32)(H2,30,34,36,37)
  • InChiKey: OZZFGLBTVSDDKF-UHFFFAOYSA-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 protein kinase D1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130080 All targets in OG5_130080
Brugia malayi Phorbol esters/diacylglycerol binding domain Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) CAMK/PKD protein kinase Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) CAMK/PKD protein kinase Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Brugia malayi C1-like domain containing protein Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma mansoni protein kinase C mu Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum ko:K06070 protein kinase D, putative Get druggable targets OG5_130080 All targets in OG5_130080
Onchocerca volvulus Get druggable targets OG5_130080 All targets in OG5_130080
Onchocerca volvulus Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum expressed protein Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum ko:K06070 protein kinase D, putative Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080

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 microtubule associated protein 2 0.0771 0.2777 0.3452
Echinococcus granulosus microtubule associated protein 2 0.0771 0.2777 0.3452
Echinococcus multilocularis ryanodine receptor 44f 0.2104 0.8045 1
Echinococcus granulosus stromal cell derived factor 2 0.0174 0.0417 0.0518
Echinococcus granulosus expressed protein 0.0417 0.1377 0.1712
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.03 0.0914 0.0914
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0083 0.0056 0.0091
Entamoeba histolytica MIR domain protein 0.0174 0.0417 0.5
Schistosoma mansoni lipoxygenase 0.0411 0.1353 0.1353
Trichomonas vaginalis mannosyltransferase 1, putative 0.0174 0.0417 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0069 0 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0316 0.098 0.098
Schistosoma mansoni protein kinase C mu 0.0083 0.0056 0.0056
Brugia malayi cation channel family protein 0.1111 0.412 0.412
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0411 0.1353 0.1681
Loa Loa (eye worm) hypothetical protein 0.1641 0.6216 1
Echinococcus granulosus ryanodine receptor 44f 0.2104 0.8045 1
Plasmodium falciparum LCCL domain-containing protein 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0019 0.0031
Leishmania major hypothetical protein, conserved 0.0637 0.2246 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.1641 0.6216 0.7726
Loa Loa (eye worm) hypothetical protein 0.0085 0.0065 0.0105
Echinococcus granulosus ryanodine receptor 44f 0.1641 0.6216 0.7726
Schistosoma mansoni ryanodine receptor related 0.2598 1 1
Echinococcus multilocularis stromal cell derived factor 2 0.0174 0.0417 0.0518
Loa Loa (eye worm) hypothetical protein 0.0074 0.0019 0.0031
Schistosoma mansoni microtubule-associated protein tau 0.0771 0.2777 0.2777
Loa Loa (eye worm) MIR domain-containing protein 0.0174 0.0417 0.067
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0937 0.3432 0.5
Onchocerca volvulus 0.0085 0.0065 0.1561
Echinococcus multilocularis expressed protein 0.0417 0.1377 0.1712
Schistosoma mansoni lipoxygenase 0.0287 0.0864 0.0864
Onchocerca volvulus 0.0083 0.0055 0.1326
Onchocerca volvulus 0.0174 0.0417 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0055 0.0089
Loa Loa (eye worm) ryanodine receptor 0.097 0.3565 0.5736
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0083 0.0056 0.0056
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0074 0.002 0.0033
Brugia malayi C1-like domain containing protein 0.0083 0.0056 0.0056
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0411 0.1353 0.1681
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0794 0.2869 0.2869
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0174 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0316 0.098 0.1576
Schistosoma mansoni hypothetical protein 0.0641 0.2262 0.2262
Brugia malayi MIR domain containing protein 0.0174 0.0417 0.0417
Onchocerca volvulus 0.0074 0.0019 0.046
Loa Loa (eye worm) hypothetical protein 0.0494 0.1683 0.2708
Loa Loa (eye worm) ryanodine receptor 0.0613 0.2153 0.3463
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0937 0.3432 0.5
Loa Loa (eye worm) hypothetical protein 0.0474 0.1602 0.2578

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibition of protein kinase C (PKC) using histone III S protein ChEMBL. No reference
IC50 (binding) = 8 uM Inhibition of protein kinase C (PKC) using histone III S protein ChEMBL. No reference
IC50 (binding) = 210 uM Inhibition of c-AMP dependent kinase (PKA) using histone II A protein ChEMBL. No reference
IC50 (binding) = 210 uM Inhibition of c-AMP dependent kinase (PKA) using histone II A protein ChEMBL. No reference

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

No literature references available for this target.

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