TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.46 | Formula: C22H17FN4OS
H donors: 2 H acceptors: 3 LogP: 4.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nc(c([nH]1)c1ccnc(c1)NC(=O)c1ccccc1)c1ccc(cc1)F
InChi: 1S/C22H17FN4OS/c1-29-22-26-19(14-7-9-17(23)10-8-14)20(27-22)16-11-12-24-18(13-16)25-21(28)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)(H,24,25,28)
InChiKey: YTUSPQSXAGPIOT-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	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
Leishmania infantum	mitogen-activated protein kinase 3, putative,map 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
Candida albicans	MAP kinase involved in osmoregulation	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
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
Trypanosoma brucei	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
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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
Leishmania major	mitogen-activated protein kinase 3, putative,map 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
Trypanosoma cruzi	mitogen-activated protein 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

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
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.5389	0.5
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0085	0.2149	0.2574
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.5389	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0105	0.3131	0.4155
Toxoplasma gondii	type I fatty acid synthase, putative	0.0139	0.4752	1
Mycobacterium ulcerans	thioesterase TesA	0.0109	0.3311	0.443
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0139	0.4752	0.6357
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.5389	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0086	0.2228	0.2981
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0139	0.4752	0.6357
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0131	0.4361	0.5834
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0131	0.4361	0.5834
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.5389	0.5
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0109	0.3311	0.4398
Mycobacterium ulcerans	thioesterase	0.0109	0.3311	0.443
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0105	0.3131	0.4188
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1592	0.0823
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0107	0.3214	0.4299
Onchocerca volvulus	Fatty acid synthase homolog	0.0236	0.9416	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0131	0.4361	0.5834
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.5389	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0053	0.061	0.0817
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0127	0.4168	0.5576
Mycobacterium leprae	Polyketide synthase Pks13	0.0195	0.7476	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0109	0.3311	0.443
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.5389	0.5
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0122	0.3948	0.3889
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0131	0.4361	0.5834
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0139	0.4752	0.6357
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0139	0.4752	0.6357
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0139	0.4752	0.6337
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0127	0.4168	0.5576
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0074	0.1644	0.2199
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0131	0.4361	0.581
Onchocerca volvulus		0.0228	0.9025	0.9285
Mycobacterium ulcerans	polyketide synthase Pks9	0.0086	0.2228	0.2981
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0131	0.4361	0.5834
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0045	0.0229	0.0306
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.5389	0.5
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0139	0.4752	0.6337
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0086	0.2228	0.2941
Brugia malayi	AMP-binding enzyme family protein	0.0122	0.3948	0.3948
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.5389	0.5
Mycobacterium ulcerans	polyketide synthase	0.0139	0.4752	0.6357
Loa Loa (eye worm)	hypothetical protein	0.022	0.8643	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0105	0.3131	0.4188
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.5389	0.5
Mycobacterium ulcerans	polyketide synthase Pks13	0.0195	0.7476	1
Mycobacterium ulcerans	fatty acid synthase Fas	0.0041	0.0042	0.0056
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0041	0.0042	0.0056
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0131	0.4361	0.4361
Loa Loa (eye worm)	fatty acid synthase	0.0129	0.4277	0.4318
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0139	0.4752	0.6357
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0131	0.4361	0.581
Mycobacterium ulcerans	polyketide synthase	0.0131	0.4361	0.5834
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0122	0.3948	0.528
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0094	0.2588	0.3461
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0195	0.7476	1
Brugia malayi	P38 map kinase family protein 2	0.0152	0.5389	0.5389
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0131	0.4361	0.5834
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0195	0.7476	1
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0139	0.4752	0.6337
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.5389	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0131	0.4361	0.5834
Toxoplasma gondii	type I fatty acid synthase, putative	0.0093	0.2547	0.3708
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.5389	0.5765

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.019 uM	Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs	ChEMBL.	No reference
Ratio IC50 (binding)	= 1.36	Ratio of SB203580 IC50 to compound IC50 for p38-alpha MAPK (unknown origin)	ChEMBL.	No reference

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: CHEMBL3218973

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1848488