Detailed information for compound 1040530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.861 | Formula: C21H20ClFN4O
  • H donors: 2 H acceptors: 2 LogP: 4.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)F)NC1CCN(CC1)c1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C21H20ClFN4O/c22-14-4-5-18-19(12-14)24-9-6-20(18)27-10-7-16(8-11-27)25-21(28)26-17-3-1-2-15(23)13-17/h1-6,9,12-13,16H,7-8,10-11H2,(H2,25,26,28)
  • InChiKey: ULZIIZVSSOINAB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.1326 0.0665
Loa Loa (eye worm) hypothetical protein 0.0276 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 0.1326 0.0665
Schistosoma mansoni hypothetical protein 0.017 0.579 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.1326 0.2497
Onchocerca volvulus Huntingtin homolog 0.0276 1 1
Echinococcus granulosus CAAX prenyl protease 2 0.0092 0.2672 0.4614
Loa Loa (eye worm) pantothenate kinase 0.0085 0.2386 0.1525
Loa Loa (eye worm) acetyltransferase 0.016 0.5389 0.4868
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0092 0.2672 0.4614
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.007 0.1809 0.1433
Plasmodium vivax pantothenate kinase, putative 0.0085 0.2386 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.1326 0.2497
Echinococcus granulosus geminin 0.017 0.579 1
Trichomonas vaginalis pantothenate kinase, putative 0.0085 0.2386 0.8405
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0955 0.0428
Trichomonas vaginalis pantothenate kinase, putative 0.0085 0.2386 0.8405
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1016 0.1755
Trypanosoma cruzi pantothenate kinase subunit, putative 0.0085 0.2386 0.8015
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0092 0.2672 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1016 0.1755
Loa Loa (eye worm) hypothetical protein 0.0276 1 1
Echinococcus granulosus pantothenate kinase 4 0.0085 0.2386 0.412
Brugia malayi hypothetical protein 0.0056 0.123 0.0827
Trypanosoma brucei protein kinase, putative 0.0058 0.1326 0.0665
Brugia malayi MAP kinase sur-1 0.0058 0.1326 0.0927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1016 0.1755
Leishmania major pantothenate kinase subunit, putative 0.0085 0.2386 0.8015
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.007 0.1809 0.4017
Toxoplasma gondii LsmAD domain-containing protein 0.0056 0.123 0.4094
Loa Loa (eye worm) hypothetical protein 0.0092 0.2672 0.1843
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.1326 0.0665
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1016 0.1755
Trypanosoma cruzi pantothenate kinase subunit, putative 0.0085 0.2386 0.8015
Loa Loa (eye worm) hypothetical protein 0.0056 0.123 0.0239
Giardia lamblia Hypothetical protein 0.0092 0.2672 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0878 0.1517
Trypanosoma brucei pantothenate kinase subunit, putative 0.0085 0.2386 0.8015
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.016 0.5389 0.9307
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0878 0.2294
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.007 0.1809 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.007 0.1809 0.5
Entamoeba histolytica CAAX prenyl protease family 0.0092 0.2672 1
Echinococcus multilocularis geminin 0.017 0.579 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0092 0.2672 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.007 0.1809 0.3125
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.007 0.1809 0.3125
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.1326 0.229
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.1144 0.0142
Trichomonas vaginalis pantothenate kinase, putative 0.0085 0.2386 0.8405
Schistosoma mansoni hypothetical protein 0.017 0.579 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1016 0.0603
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.1326 0.0345
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.1326 0.4583
Echinococcus multilocularis pantothenate kinase 4 0.0085 0.2386 0.412
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0878 0.2294
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.1326 0.229
Echinococcus granulosus histone acetyltransferase KAT2B 0.0156 0.521 0.8998
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.1326 0.0665
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.1326 0.229
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0092 0.2672 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.007 0.1809 0.3125
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.016 0.5389 0.9307
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0092 0.2672 1
Brugia malayi pantothenate kinase family protein 0.0085 0.2386 0.2035
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.1326 0.0665
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.007 0.1809 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.1326 0.0665
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1016 0.1755
Plasmodium falciparum pantothenate kinase 1, putative 0.0085 0.2386 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.123 0.4094
Trichomonas vaginalis pantothenate kinase, putative 0.0085 0.2386 0.8405
Brugia malayi CAAX amino terminal protease family protein 0.0092 0.2672 0.2335
Echinococcus multilocularis CAAX prenyl protease 2 0.0092 0.2672 0.4614
Toxoplasma gondii fumble protein 0.0085 0.2386 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.1326 0.229
Onchocerca volvulus Huntingtin homolog 0.0276 1 1
Giardia lamblia Pantothenate kinase 4 0.0085 0.2386 0.8533
Schistosoma mansoni pantothenate kinase 0.0085 0.2386 0.412
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1016 0.1755
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 0.1326 0.0665
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.1326 0.2497
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.1326 0.3099
Entamoeba histolytica pantothenate kinase 1, putative 0.0085 0.2386 0.8533
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0092 0.2672 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0722 0.1494
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0092 0.2672 0.4614
Plasmodium vivax ataxin-2 like protein, putative 0.0056 0.123 0.4094
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.1326 0.229
Trichomonas vaginalis pantothenate kinase, putative 0.0085 0.2386 0.8405
Schistosoma mansoni pantothenate kinase 0.0085 0.2386 0.412
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.1326 0.2497
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.123 0.4094
Brugia malayi acetyltransferase, GNAT family protein 0.016 0.5389 0.5177
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0878 0.2294
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1016 0.1755

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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