Detailed information for compound 985342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.547 | Formula: C29H25FN6O
  • H donors: 2 H acceptors: 4 LogP: 4.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N[C@H](c1ccccc1)C)Cc1cccc(c1)C(=O)N
  • InChi: 1S/C29H25FN6O/c1-19(21-7-3-2-4-8-21)34-29-32-15-14-25(35-29)27-26(22-10-12-24(30)13-11-22)33-18-36(27)17-20-6-5-9-23(16-20)28(31)37/h2-16,18-19H,17H2,1H3,(H2,31,37)(H,32,34,35)/t19-/m0/s1
  • InChiKey: OBKVKNYLHZJZPY-IBGZPJMESA-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 activin A receptor, type IB Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04674 transforming growth factor, beta receptor I, putative Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus TGF-beta receptor type-1 Get druggable targets OG5_129709 All targets in OG5_129709
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma mansoni protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi bone morphogenetic protein type 1 receptor Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0503 0.0503
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0503 0.0503
Leishmania major methylthioadenosine phosphorylase, putative 0.1134 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0274 0.1684 0.1244
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0191 0.0879 0.0879
Loa Loa (eye worm) uridine phosphorylase 0.0274 0.1684 0.1684
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Echinococcus multilocularis methylthioadenosine phosphorylase 0.1134 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0375 0.2655 0.1617
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Echinococcus granulosus methylthioadenosine phosphorylase 0.1134 1 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.0503 0.0503
Echinococcus multilocularis purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0274 0.1684 0.5
Trypanosoma brucei uridine phosphorylase 0.0274 0.1684 0.1244
Echinococcus granulosus uridine phosphorylase 1 0.0274 0.1684 0.1684
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.086 0.7345 0.9431
Echinococcus multilocularis uridine phosphorylase 1 0.0274 0.1684 0.1684
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0375 0.2655 0.2266
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1134 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0375 0.2655 0.194
Echinococcus multilocularis TGF beta receptor type 1 0.0192 0.0887 0.0887
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Echinococcus multilocularis purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0895 0.7687 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.1134 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0375 0.2655 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.0503 0.0503
Schistosoma mansoni uridine phosphorylase 0.0274 0.1684 0.0875
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0274 0.1684 0.1244
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0375 0.2655 0.5
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0895 0.7687 0.6851
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.0503 0.0503
Toxoplasma gondii phosphorylase family protein 0.0274 0.1684 0.5
Schistosoma mansoni uridine phosphorylase 0.0274 0.1684 0.0875
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0895 0.7687 1
Chlamydia trachomatis AMP nucleosidase 0.0274 0.1684 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0375 0.2655 0.1617
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1134 1 1
Brugia malayi bone morphogenetic protein type 1 receptor 0.0191 0.0879 0.0396
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.1134 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0274 0.1684 0.5
Echinococcus granulosus TGF beta receptor type 1 0.0192 0.0887 0.0887
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0895 0.7687 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1134 1 1
Toxoplasma gondii phosphorylase family protein 0.0274 0.1684 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0503 0.0503
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Schistosoma mansoni purine nucleoside phosphorylase 0.0375 0.2655 0.194
Echinococcus multilocularis purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Echinococcus granulosus TGF-beta receptor type-1 0.0192 0.0887 0.0887
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0274 0.1684 0.1244
Leishmania major nucleoside phosphorylase-like protein 0.0274 0.1684 0.1244
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0895 0.7687 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0274 0.1684 0.0875
Brugia malayi uridine phosphorylase family protein 0.0274 0.1684 0.1244
Schistosoma mansoni methylthioadenosine phosphorylase 0.1134 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0274 0.1684 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0503 0.0503
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0375 0.2655 0.1617
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1134 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0375 0.2655 0.2655
Treponema pallidum pfs protein (pfs) 0.0895 0.7687 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0375 0.2655 0.2655

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0551 uM Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay ChEMBL. 18571921
IC50 (binding) > 1 uM Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay ChEMBL. 18571921

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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