TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 466.503 | Formula: C29H23FN2O3
H donors: 2 H acceptors: 2 LogP: 6.1 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)C(=O)c1ccc(cc1CC2)Nc1ccc(c(c1)NC(=O)c1ccccc1)F
InChi: 1S/C29H23FN2O3/c1-35-23-12-9-18-7-8-20-15-21(10-13-24(20)28(33)25(18)17-23)31-22-11-14-26(30)27(16-22)32-29(34)19-5-3-2-4-6-19/h2-6,9-17,31H,7-8H2,1H3,(H,32,34)
InChiKey: SKFQLGAVTFFRTR-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 14	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	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 cruzi	mitogen-activated protein kinase 3, putative	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
Echinococcus multilocularis	mitogen activated protein kinase 14	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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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
Candida albicans	MAP kinase involved in osmoregulation	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 granulosus	mitogen activated protein kinase 11	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	mitogen activated protein kinase 14	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
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
Leishmania major	mitogen-activated protein kinase 3, putative,map 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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	histone deacetylase, putative	0.0492	0.3229	0.2658
Echinococcus granulosus	histone deacetylase 3	0.0955	1	1
Loa Loa (eye worm)	histone deacetylase 3	0.0955	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0827	0.8131	0.8131
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trypanosoma brucei	histone deacetylase 3	0.0492	0.3229	0.2658
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	conserved hypothetical protein	0.0712	0.6441	0.6441
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0387	0.169	0.0989
Echinococcus multilocularis	histone deacetylase 1	0.0955	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0955	1	1
Loa Loa (eye worm)	hypothetical protein	0.0412	0.2062	0.2062
Echinococcus granulosus	histone deacetylase 6	0.0529	0.3766	0.324
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Mycobacterium ulcerans	putative regulatory protein	0.0271	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0528	0.3752	0.3752
Echinococcus granulosus	histone deacetylase 1	0.0955	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0955	1	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0955	1	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0557	0.4175	0.3683
Echinococcus granulosus	histone deacetylase	0.0492	0.3229	0.2658
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0387	0.169	0.169
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0827	0.8131	0.7974
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0324	0.0778	0.5
Schistosoma mansoni	histone deacetylase hda2	0.0529	0.3766	0.324
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0827	0.8131	0.7974
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0528	0.3752	0.3225
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0387	0.169	0.169
Echinococcus granulosus	histone deacetylase 6	0.0492	0.3229	0.2658
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0271	0	0.5
Loa Loa (eye worm)	histone deacetylase	0.0492	0.3229	0.3229
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0557	0.4175	0.4175
Loa Loa (eye worm)	histone deacetylase 1	0.0955	1	1
Plasmodium vivax	histone deacetylase, putative	0.0324	0.0778	0.0778
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0827	0.8131	0.7974
Trypanosoma brucei	histone deacetylase 4	0.0492	0.3229	0.2658
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0827	0.8131	0.7974
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0387	0.169	0.169
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Toxoplasma gondii	histone deacetylase HDAC5	0.0324	0.0778	0.0778
Trichomonas vaginalis	histone deacetylase, putative	0.0955	1	1
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0271	0	0.5
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Schistosoma mansoni	histone deacetylase 4 5	0.0492	0.3229	0.2658
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0557	0.4175	0.4175
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0387	0.169	0.0989
Loa Loa (eye worm)	hypothetical protein	0.0387	0.169	0.169
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Giardia lamblia	Histone deacetylase	0.0955	1	0.5
Leishmania major	histone deacetylase, putative	0.0955	1	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Toxoplasma gondii	histone deacetylase HDAC3	0.0955	1	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Echinococcus multilocularis	histone deacetylase 6	0.0492	0.3229	0.2658
Echinococcus multilocularis	histone deacetylase 6	0.0529	0.3766	0.324
Echinococcus granulosus	histone deacetylase 6	0.0492	0.3229	0.2658
Echinococcus multilocularis	histone deacetylase 6	0.0492	0.3229	0.2658
Trypanosoma brucei	histone deacetylase 1	0.0955	1	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Toxoplasma gondii	hypothetical protein	0.0712	0.6441	0.6441
Toxoplasma gondii	histone deacetylase HDAC2	0.0955	1	1
Toxoplasma gondii	histone deacetylase HDAC4	0.0324	0.0778	0.0778
Trypanosoma cruzi	histone deacetylase 1, putative	0.0955	1	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0955	1	1
Echinococcus granulosus	histone deacetylase 7	0.0492	0.3229	0.2658
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Brugia malayi	Histone deacetylase family protein	0.0492	0.3229	0.2658
Brugia malayi	Histone deacetylase family protein	0.0492	0.3229	0.2658
Trichomonas vaginalis	conserved hypothetical protein	0.0712	0.6441	0.6441
Trypanosoma brucei	histone deacetylase, putative	0.0492	0.3229	0.2658
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0387	0.169	0.0989
Plasmodium falciparum	histone deacetylase 2	0.0492	0.3229	0.3229
Brugia malayi	Histone deacetylase 1	0.0955	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0955	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0271	0	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0271	0	0.5
Trichomonas vaginalis	histone deacetylase, putative	0.0955	1	1
Plasmodium vivax	histone deacetylase 1, putative	0.0955	1	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Plasmodium falciparum	histone deacetylase, putative	0.0492	0.3229	0.3229
Schistosoma mansoni	histone deacetylase 4 5	0.0492	0.3229	0.2658
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Loa Loa (eye worm)	hypothetical protein	0.0324	0.0778	0.0778
Toxoplasma gondii	histone deacetylase HDAC1	0.0492	0.3229	0.3229
Entamoeba histolytica	histone deacetylase, putative	0.0955	1	0.5
Trypanosoma cruzi	histone deacetylase 1, putative	0.0955	1	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0492	0.3229	0.3229
Echinococcus multilocularis	histone deacetylase 7	0.0492	0.3229	0.2658
Trichomonas vaginalis	conserved hypothetical protein	0.0712	0.6441	0.6441
Trypanosoma cruzi	histone deacetylase, putative	0.0492	0.3229	0.2658
Mycobacterium ulcerans	putative regulatory protein	0.0271	0	0.5
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0827	0.8131	0.7974
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0827	0.8131	0.7974
Trichomonas vaginalis	histone deacetylase, putative	0.0955	1	1
Leishmania major	histone deacetylase, putative	0.0955	1	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Echinococcus multilocularis	histone deacetylase 3	0.0955	1	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0827	0.8131	0.7974
Plasmodium vivax	histone deacetylase, putative	0.0492	0.3229	0.3229
Trichomonas vaginalis	histone deacetylase, putative	0.0955	1	1
Loa Loa (eye worm)	hypothetical protein	0.0955	1	1
Loa Loa (eye worm)	histone deacetylase 11	0.0324	0.0778	0.0778
Schistosoma mansoni	histone deacetylase	0.0955	1	1
Plasmodium vivax	histone deacetylase 2, putative	0.0492	0.3229	0.3229
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0827	0.8131	0.7974
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0387	0.169	0.0989
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0955	1	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Schistosoma mansoni	histone deacetylase	0.0955	1	1
Echinococcus multilocularis	histone deacetylase	0.0492	0.3229	0.2658
Trypanosoma cruzi	histone deacetylase, putative	0.0492	0.3229	0.2658
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0387	0.169	0.0989
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0827	0.8131	0.8131
Plasmodium falciparum	histone deacetylase 1	0.0955	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.021 uM	Inhibition of p38alpha MAP kinase (unknown origin) by ELISA	ChEMBL.	23270382
IC50 (binding)	= 4.1 uM	Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA	ChEMBL.	23270382

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: CHEMBL2316482

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 1736577