Detailed information for compound 1959627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.724 | Formula: C39H33N7O3
  • H donors: 3 H acceptors: 5 LogP: 6.5 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(COc1ccccc1c1nc2ccccc2c(n1)N(c1ccc2c(c1)cn[nH]2)CC(=O)NCc1ccccc1)NCc1ccccc1
  • InChi: 1S/C39H33N7O3/c47-36(40-22-27-11-3-1-4-12-27)25-46(30-19-20-33-29(21-30)24-42-45-33)39-31-15-7-9-17-34(31)43-38(44-39)32-16-8-10-18-35(32)49-26-37(48)41-23-28-13-5-2-6-14-28/h1-21,24H,22-23,25-26H2,(H,40,47)(H,41,48)(H,42,45)
  • InChiKey: YRNKRNMQOFKLMH-UHFFFAOYSA-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 Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum Rho-associated protein kinase 1, putative Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
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
Plasmodium falciparum eukaryotic initiation factor 4A 0.0205 0.3624 0.5
Mycobacterium ulcerans putative regulatory protein 0.0041 0.0549 1
Brugia malayi hypoxia-induced factor 1 0.0171 0.2979 0.2979
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0014 0.0054 0.0148
Loa Loa (eye worm) hypoxia-induced factor 1 0.0171 0.2979 0.2979
Echinococcus multilocularis aryl hydrocarbon receptor 0.0014 0.0054 0.0148
Schistosoma mansoni serine/threonine protein kinase 0.0176 0.3074 0.8482
Onchocerca volvulus 0.0175 0.3067 0.6511
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0205 0.3624 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0263 0.471 0.471
Onchocerca volvulus 0.0041 0.0549 0.1166
Brugia malayi Pax transcription factor protein 2 0.0263 0.471 0.471
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0205 0.3624 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0014 0.0054 0.0148
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0014 0.0054 0.002
Onchocerca volvulus 0.0263 0.471 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0205 0.3624 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0205 0.3624 0.5
Leishmania major protein kinase, putative 0.0015 0.0061 0.004
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0205 0.3624 0.5
Brugia malayi hypothetical protein 0.0185 0.3247 0.3247
Treponema pallidum ATP-dependent RNA helicase 0.0205 0.3624 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0061 0.004
Loa Loa (eye worm) hypothetical protein 0.0205 0.3624 0.3624
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0205 0.3624 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0054 0.0054
Onchocerca volvulus 0.0176 0.3074 0.6526
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0061 0.004
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0014 0.0054 0.002
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0205 0.3624 0.7694
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0817 0.2255
Leishmania major protein kinase, putative 0.0015 0.0061 0.004
Leishmania major eukaryotic initiation factor 4a, putative 0.0205 0.3624 1
Plasmodium vivax RNA helicase-1, putative 0.0205 0.3624 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0205 0.3624 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.0047 0.0047
Onchocerca volvulus 0.0014 0.0054 0.0114
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0061 0.004
Leishmania major eukaryotic initiation factor 4a, putative 0.0205 0.3624 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0205 0.3624 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0205 0.3624 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0061 0.004
Brugia malayi Cytochrome P450 family protein 0.0014 0.0047 0.0047
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0546 1 1
Schistosoma mansoni single-minded 0.0055 0.0817 0.2255
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0047 0.0047
Echinococcus granulosus aryl hydrocarbon receptor 0.0014 0.0054 0.0148
Brugia malayi PAS domain containing protein 0.0055 0.0817 0.0817
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0549 0.0549
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0205 0.3624 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0205 0.3624 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0205 0.3624 1
Brugia malayi eukaryotic initiation factor 4A 0.0205 0.3624 0.3624
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0047 0.0047
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0205 0.3624 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0014 0.0054 0.002
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0047 0.0047
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0549 0.1516
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0014 0.0054 0.5
Echinococcus granulosus rho-associated protein kinase 1 0.0176 0.3074 0.8482
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0205 0.3624 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0205 0.3624 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0205 0.3624 1
Echinococcus multilocularis rho associated protein kinase 0.0176 0.3074 0.8482
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0014 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0185 0.3247 0.3247
Echinococcus granulosus single minded 2 0.0041 0.0549 0.1516
Mycobacterium leprae Possible regulatory protein 0.0014 0.0054 0.5

Activities

No activities found for this compound.

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

No literature references available for this target.

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