TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 393.383 | Formula: C23H17F2NO3
H donors: 1 H acceptors: 2 LogP: 5.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Oc1ccc2c(c1)C(=O)c1ccc(cc1CC2)Nc1ccc(cc1F)F
InChi: 1S/C23H17F2NO3/c1-13(27)29-18-7-4-14-2-3-15-10-17(6-8-19(15)23(28)20(14)12-18)26-22-9-5-16(24)11-21(22)25/h4-12,26H,2-3H2,1H3
InChiKey: WKGJZJJNZUPMAV-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
Trypanosoma cruzi	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
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
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, 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 infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	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 14	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 mexicana	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
Leishmania major	mitogen-activated protein kinase 3, putative,map 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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, 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 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
Candida albicans	MAP kinase involved in osmoregulation	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
Trypanosoma brucei	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.1352	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.4553	0.4553
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.2343	0.5146
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.1352	1
Echinococcus granulosus	tar DNA binding protein	0.0074	0.4553	0.4553
Entamoeba histolytica	hypothetical protein	0.0042	0.2343	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4553	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0868	0.6421
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.1352	0.5772
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0868	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.1352	1
Brugia malayi	hypothetical protein	0.0042	0.2343	0.2343
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.4553	0.4553
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1352	0.1352
Loa Loa (eye worm)	RNA binding protein	0.0074	0.4553	0.4553
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4553	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.1352	1
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0868	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.079	0.5844
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.1352	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0868	0.0868
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.079	0.5844
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	1	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Brugia malayi	TAR-binding protein	0.0074	0.4553	0.4553
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.1352	0.1352
Entamoeba histolytica	hypothetical protein	0.0042	0.2343	1
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.4553	0.4553
Toxoplasma gondii	propionate-CoA ligase	0.0008	0	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.2343	0.2343
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4553	1
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.1352	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.1352	0.1352
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.1352	0.5772
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.1352	0.1352
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.1352	0.1352
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0868	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.4553	0.4553
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4553	1
Schistosoma mansoni	hypothetical protein	0.0042	0.2343	0.5146
Entamoeba histolytica	hypothetical protein	0.0042	0.2343	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.1352	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0	0.5
Brugia malayi	RNA binding protein	0.0074	0.4553	0.4553
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0868	0.0868
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.1352	0.1352
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.1352	1
Onchocerca volvulus		0.0028	0.1352	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.1352	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4553	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1352	0.1352
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.1352	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0868	0.0868
Mycobacterium ulcerans	hypothetical protein	0.0028	0.1352	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.079	0.5844
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1352	0.1352
Entamoeba histolytica	hypothetical protein	0.0042	0.2343	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0868	0.0868
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	1	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.1352	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.1352	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.2343	0.2343
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.1352	0.5772
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0868	0.0868
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0868	0.6421
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.079	0.5844

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.029 uM	Inhibition of p38alpha MAP kinase (unknown origin) by ELISA	ChEMBL.	23270382
IC50 (binding)	= 2.3 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: CHEMBL2316204

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 1741451