Detailed information for compound 986570

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)c1n(cnc1c1ccnc(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)26-27(22-10-12-24(30)13-11-22)36(18-33-26)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: YIUIGDBPPMTYQK-IBGZPJMESA-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 mitogen-activated protein kinase 14 Starlite/ChEMBL References
Homo sapiens activin A receptor, type IB Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis mitogen activated protein kinase 11 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
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 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 congolense 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
Echinococcus multilocularis TGF beta receptor type 1 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
Candida albicans MAP kinase involved in osmoregulation 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
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map 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
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma japonicum ko:K04674 transforming growth factor, beta receptor I, putative Get druggable targets OG5_129709 All targets in OG5_129709
Trypanosoma brucei mitogen-activated protein kinase 3, 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
Brugia malayi P38 map kinase family protein 2 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
Schistosoma mansoni 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
Brugia malayi bone morphogenetic protein type 1 receptor Get druggable targets OG5_129709 All targets in OG5_129709
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 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
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, 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
Leishmania donovani 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
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
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0075 0.0457 0.0457
Loa Loa (eye worm) hypothetical protein 0.0089 0.0621 0.0621
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0153 0.1347 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0089 0.0621 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0089 0.0621 0.048
Echinococcus multilocularis mitogen activated protein kinase 14 0.0153 0.1347 0.1217
Echinococcus granulosus TGF beta receptor type 1 0.0192 0.18 0.1677
Loa Loa (eye worm) hypothetical protein 0.0822 0.8985 0.8985
Loa Loa (eye worm) hypothetical protein 0.0911 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0148 0.0148
Echinococcus granulosus myosin light chain kinase smooth muscle 0.0247 0.2419 0.2305
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0422 0.4421 1
Schistosoma mansoni zinc finger protein 0.0089 0.0621 0.048
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0089 0.0621 0.048
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0089 0.0621 0.048
Echinococcus multilocularis sterol O acyltransferase 1 0.0911 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0153 0.1347 1
Echinococcus multilocularis myosin light chain kinase, smooth muscle 0.0247 0.2419 0.2305
Schistosoma mansoni sterol O-acyltransferase 1 0.0911 1 1
Brugia malayi bone morphogenetic protein type 1 receptor 0.0191 0.1788 1
Toxoplasma gondii hypothetical protein 0.0089 0.0621 0.1107
Brugia malayi P38 map kinase family protein 2 0.0153 0.1347 0.7534
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.0621 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0089 0.0621 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.014 0.1204 0.1072
Trichomonas vaginalis porcupine, putative 0.0089 0.0621 1
Echinococcus multilocularis serine:threonine protein kinase 0.0247 0.2419 0.2305
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0089 0.0621 0.048
Schistosoma mansoni cathepsin D (A01 family) 0.014 0.1204 0.1072
Entamoeba histolytica vacuolar protein sorting 26 0.0089 0.0621 0.5
Brugia malayi MBOAT family protein 0.0089 0.0621 0.3474
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0089 0.0621 0.048
Loa Loa (eye worm) hypothetical protein 0.0074 0.0445 0.0445
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0089 0.0621 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0089 0.0621 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0089 0.0621 0.048
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0089 0.0621 0.048
Echinococcus granulosus mitogen activated protein kinase 14 0.0153 0.1347 0.1217
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0089 0.0621 0.048
Schistosoma mansoni protein kinase 0.0086 0.059 0.0448
Brugia malayi diacylglycerol acyltransferase 0.0089 0.0621 0.3474
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0089 0.0621 0.0621
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0089 0.0621 0.1107
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0089 0.0621 0.048
Echinococcus granulosus mitogen activated protein kinase 11 0.0153 0.1347 0.1217
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0089 0.0621 0.048
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0089 0.0621 0.048
Loa Loa (eye worm) hypothetical protein 0.0089 0.0621 0.0621
Schistosoma mansoni protein kinase 0.0192 0.18 0.1677
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0089 0.0621 0.048
Loa Loa (eye worm) MBOAT family protein 0.0089 0.0621 0.0621
Echinococcus granulosus activin receptor type 0.0087 0.0602 0.0461
Schistosoma mansoni hypothetical protein 0.0089 0.0621 0.048
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0089 0.0621 0.1107
Brugia malayi MBOAT family protein 0.0089 0.0621 0.3474
Echinococcus granulosus o acyltransferase membrane bound domain 0.0089 0.0621 0.048
Brugia malayi MBOAT family protein 0.0089 0.0621 0.3474
Brugia malayi hypothetical protein 0.0074 0.0445 0.2489
Loa Loa (eye worm) hypothetical protein 0.0089 0.0621 0.0621
Brugia malayi protein C17H12.11 0.0074 0.0445 0.2489
Entamoeba histolytica hypothetical protein, conserved 0.0089 0.0621 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0048 0.0148 0.0148
Echinococcus granulosus o acyltransferase membrane bound domain 0.0089 0.0621 0.048
Echinococcus multilocularis TGF beta receptor type 1 0.0192 0.18 0.1677
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.0087 0.0602 0.0461
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0089 0.0621 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0153 0.1347 0.1217
Onchocerca volvulus 0.0089 0.0621 1
Loa Loa (eye worm) MBOAT family protein 0.0089 0.0621 0.0621
Brugia malayi Hhat protein 0.0089 0.0621 0.3474
Echinococcus multilocularis mitogen activated protein kinase 11 0.0153 0.1347 0.1217
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0089 0.0621 0.048
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0089 0.0621 0.048
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0089 0.0621 0.048
Loa Loa (eye worm) MBOAT family protein 0.0089 0.0621 0.0621
Brugia malayi Protein kinase domain containing protein 0.0075 0.0457 0.2557
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0089 0.0621 0.048
Loa Loa (eye worm) hhat protein 0.0089 0.0621 0.0621
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0089 0.0621 1
Entamoeba histolytica hypothetical protein 0.0089 0.0621 0.5
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0089 0.0621 0.0621
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.0621 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.0621 1
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0191 0.1788 0.1788
Echinococcus multilocularis activin receptor type 0.0087 0.0602 0.0461
Loa Loa (eye worm) hhat protein 0.0089 0.0621 0.0621
Brugia malayi MBOAT family protein 0.0089 0.0621 0.3474
Echinococcus granulosus serine:threonine protein kinase 0.0247 0.2419 0.2305
Brugia malayi MBOAT family protein 0.0089 0.0621 0.3474
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0153 0.1347 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0153 0.1347 0.1217
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0089 0.0621 1
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0075 0.0457 0.0457
Echinococcus granulosus TGF-beta receptor type-1 0.0192 0.18 0.1677
Echinococcus granulosus o acyltransferase membrane bound domain 0.0089 0.0621 0.048
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0153 0.1347 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0089 0.0621 0.048
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0089 0.0621 0.048
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0153 0.1347 0.1347
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0089 0.0621 0.048

Activities

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