TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 552.591 | Formula: C29H31F3N6O2
H donors: 1 H acceptors: 2 LogP: 5.39 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=c1n(nc(n1c1ccc2c(c1)cccc2)c1ccnc(c1)NC1CCOCC1)C1CCN(CC1)CC(F)(F)F
InChi: 1S/C29H31F3N6O2/c30-29(31,32)19-36-13-8-24(9-14-36)38-28(39)37(25-6-5-20-3-1-2-4-21(20)17-25)27(35-38)22-7-12-33-26(18-22)34-23-10-15-40-16-11-23/h1-7,12,17-18,23-24H,8-11,13-16,19H2,(H,33,34)
InChiKey: SRTMONQYBOXBGE-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 10	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 8	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/JNK protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma japonicum	IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma japonicum	ko:K04440 c-Jun N-terminal kinase, putative	Get druggable targets OG5_129677	All targets in OG5_129677
Brugia malayi	Stress-activated protein kinase jnk-1	Get druggable targets OG5_129677	All targets in OG5_129677
Echinococcus granulosus	c-Jun N-terminal kinases	Get druggable targets OG5_129677	All targets in OG5_129677
Echinococcus multilocularis	c Jun NH2 terminal kinase	Get druggable targets OG5_129677	All targets in OG5_129677

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.0557	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0048	0.0701	0.0701
Schistosoma mansoni	ceramide glucosyltransferase	0.0233	0.4091	0.4091
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.4444	1
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0045	0.0653	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0039	0.0532	0.0532
Echinococcus granulosus	protein kinase C gamma type	0.0049	0.0728	0.0728
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0137	0.2338	0.2338
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0011	0.0033	0.0033
Brugia malayi	Ceramide glucosyltransferase	0.0233	0.4091	0.4091
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.0204	0.3548	0.3548
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0048	0.0701	0.0701
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.1469
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0653	0.1469
Plasmodium vivax	polyprenol reductase, putative	0.0045	0.0653	0.9276
Onchocerca volvulus	Glucosylceramidase homolog	0.0166	0.2856	0.6956
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0045	0.0653	0.931
Schistosoma mansoni	cathepsin D (A01 family)	0.0141	0.2405	0.2405
Echinococcus granulosus	c-Jun N-terminal kinases	0.0557	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Plasmodium falciparum	polyprenol reductase, putative	0.0045	0.0653	0.9276
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.3019	0.6794
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0045	0.0653	0.0653
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.4444	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0055	0.0836	0.0836
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.1469
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0641	0.0641
Mycobacterium ulcerans	short chain dehydrogenase	0.0277	0.4883	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0045	0.0653	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0653	0.0653
Echinococcus granulosus	ceramide glucosyltransferase	0.0233	0.4091	0.4091
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.9276
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0045	0.0653	0.1469
Plasmodium falciparum	plasmepsin I	0.0048	0.0701	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0653	0.0653
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.3019	0.6794
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0045	0.0653	0.0653
Brugia malayi	Synaptic glycoprotein SC2	0.0045	0.0653	0.0653
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0011	0.0033	0.0033
Echinococcus multilocularis	protein kinase c epsilon type	0.0017	0.0131	0.0131
Echinococcus granulosus	synaptic glycoprotein sc2	0.0045	0.0653	0.0653
Plasmodium vivax	aspartyl proteinase, putative	0.0048	0.0701	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0045	0.0653	0.931
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0045	0.0653	0.0653
Giardia lamblia	Ceramide glucosyltransferase	0.0106	0.176	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0048	0.0701	0.1578
Brugia malayi	hypothetical protein	0.0011	0.0033	0.0033
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0253	0.4444	0.4444
Echinococcus granulosus	protein kinase c epsilon type	0.0017	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0653	0.0653
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0045	0.0653	0.1469
Toxoplasma gondii	aspartyl protease ASP1	0.0048	0.0701	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.4444	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Toxoplasma gondii	aspartyl protease ASP3	0.0011	0.0033	0.0476
Echinococcus multilocularis	ceramide glucosyltransferase	0.0233	0.4091	0.4091
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.1469
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0045	0.0653	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0045	0.0653	0.5
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0045	0.0653	0.0653
Schistosoma mansoni	atypical protein kinase C	0.0015	0.0108	0.0108
Onchocerca volvulus		0.0045	0.0653	0.1526
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0039	0.0532	0.0532
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.5
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0253	0.4444	0.4444
Brugia malayi	Pepsin A precursor	0.0011	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0532	0.0532
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Echinococcus granulosus	bile acid beta glucosidase	0.0204	0.3548	0.3548
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0233	0.4091	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0011	0.0033	0.0033
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0653	0.1469
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0048	0.0701	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0011	0.0033	0.0033
Brugia malayi	Protein kinase c protein 2	0.0047	0.0687	0.0687
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.4444	1
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0204	0.3548	0.3548
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0045	0.0653	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.4444	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.2856	0.6427
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0017	0.0131	0.0131
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0836	0.0836
Plasmodium falciparum	plasmepsin IV	0.0048	0.0701	1
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.4444	1
Echinococcus multilocularis	protein kinase c iota type	0.0015	0.0108	0.0108
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0233	0.4091	0.4091
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.1469
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0045	0.0653	0.931
Plasmodium falciparum	plasmepsin II	0.0048	0.0701	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0141	0.2405	0.2405
Echinococcus granulosus	RNA directed DNA polymerase	0.0039	0.0532	0.0532
Echinococcus multilocularis	bile acid beta glucosidase	0.0204	0.3548	0.3548
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0204	0.3548	0.3548
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0836	0.0836
Echinococcus granulosus	protein kinase c iota type	0.0015	0.0108	0.0108
Schistosoma mansoni	ceramide glucosyltransferase	0.0233	0.4091	0.4091
Echinococcus multilocularis	serine threonine protein kinase	0.0049	0.0728	0.0728
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.5
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0045	0.0653	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0701	0.0701
Brugia malayi	hypothetical protein	0.0011	0.0033	0.0033
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0011	0.0033	0.0476
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0048	0.0701	0.0701
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0131	0.0131
Schistosoma mansoni	memapsin-2 (A01 family)	0.0011	0.0033	0.0033
Brugia malayi	protein kinase C II.	0.0017	0.0131	0.0131
Plasmodium falciparum	plasmepsin VI	0.0048	0.0701	1
Toxoplasma gondii	aspartyl protease	0.0011	0.0033	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0033	0.0033
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0033	0.0033
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0045	0.0653	0.1469
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0045	0.0653	0.0653
Echinococcus granulosus	non lysosomal glucosylceramidase	0.0204	0.3548	0.3548
Plasmodium vivax	plasmepsin IV, putative	0.0048	0.0701	1
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0557	1	1
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.0653	0.9276
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0041	0.0579	0.0579
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0055	0.0836	0.0836
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0557	1	1
Entamoeba histolytica	hypothetical protein	0.0045	0.0653	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0048	0.0701	0.0701
Loa Loa (eye worm)	aspartyl protease 6	0.0011	0.0033	0.0033
Mycobacterium tuberculosis	Probable oxidoreductase	0.0277	0.4883	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.036 uM	Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay	ChEMBL.	21112785
IC50 (binding)	= 0.17 uM	Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay	ChEMBL.	21112785
IC50 (binding)	= 0.9 uM	Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay	ChEMBL.	21112785

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

ChEMBL: CHEMBL1644645

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1465074