TDR Targets

Basic information

Technical information

TDR Targets ID: 20807
Name: 5-tert-butyl-N-methyl-3-[(4-propan-2-ylphenyl )carbamoylamino]thiophene-2-carboxamide
MW: 373.512 | Formula: C20H27N3O2S
H donors: 3 H acceptors: 2 LogP: 5.16 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)c1sc(cc1NC(=O)Nc1ccc(cc1)C(C)C)C(C)(C)C
InChi: 1S/C20H27N3O2S/c1-12(2)13-7-9-14(10-8-13)22-19(25)23-15-11-16(20(3,4)5)26-17(15)18(24)21-6/h7-12H,1-6H3,(H,21,24)(H2,22,23,25)
InChiKey: PQTWGGVNWSFUCK-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

5-tert-butyl-3-[(4-isopropylphenyl)carbamoylamino]-N-methyl-thiophene-2-carboxamide
5-tert-butyl-3-[[(4-isopropylanilino)-oxomethyl]amino]-N-methyl-2-thiophenecarboxamide
5-tert-butyl-N-methyl-3-(p-cumenylcarbamoylamino)thiophene-2-carboxamide

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 brucei	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
Candida albicans	MAP kinase involved in osmoregulation	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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, 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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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 mexicana	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
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
Leishmania infantum	mitogen-activated protein kinase 3, putative,map 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 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
Echinococcus multilocularis	mitogen activated protein kinase 11	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

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	COUP TF:Svp nuclear hormone receptor	0.0077	0.0421	0.0437
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0077	0.0421	0.0437
Brugia malayi	Trypsin family protein	0.029	0.2625	0.2741
Trichomonas vaginalis	CMGC family protein kinase	0.0581	0.5643	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0077	0.0421	0.0421
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0077	0.0421	0.044
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0077	0.0421	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0581	0.5643	1
Brugia malayi	hypothetical protein	0.0041	0.0045	0.0047
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0581	0.5643	0.5854
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0157	0.1252	0.1299
Echinococcus granulosus	mitogen activated protein kinase 11	0.0157	0.1252	0.1299
Brugia malayi	ecdysteroid receptor	0.0077	0.0421	0.044
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0581	0.5643	1
Echinococcus granulosus	mitogen activated protein kinase	0.0581	0.5643	0.5854
Giardia lamblia	Kinase, CMGC MAPK	0.0581	0.5643	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0077	0.0421	0.044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0045	0.0047
Brugia malayi	nuclear receptor RXR	0.0041	0.0045	0.0047
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0077	0.0421	0.0437
Echinococcus granulosus	mitogen activated protein kinase 14	0.0157	0.1252	0.1299
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0045	0.0047
Schistosoma mansoni	serine/threonine protein kinase	0.0581	0.5643	0.5942
Brugia malayi	nuclear hormone receptor	0.0077	0.0421	0.044
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0967	0.9639	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0077	0.0423	0.5
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0157	0.1252	0.1299
Brugia malayi	Protein kinase domain containing protein	0.0081	0.0463	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0925	0.9202	0.9546
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0581	0.5643	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0077	0.0421	0.044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0077	0.0421	0.0437
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0157	0.1252	0.1299
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0077	0.0421	0.0437
Loa Loa (eye worm)	hypothetical protein	0.029	0.2625	0.2724
Schistosoma mansoni	hypothetical protein	0.0077	0.0423	0.0445
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0041	0.0045	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0367	0.3423	0.3551
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0077	0.0421	0.0444
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0077	0.0421	0.044
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0077	0.0421	0.044
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0077	0.0421	0.044
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0423	0.0439
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0041	0.0045	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0045	0.0047
Brugia malayi	Nuclear hormone receptor-like 1	0.0041	0.0045	0.0047
Schistosoma mansoni	retinoic acid receptor RXR	0.0507	0.4869	0.5127
Schistosoma mansoni	thyroid hormone receptor	0.0077	0.0421	0.0444
Brugia malayi	Tyrosine-protein kinase abl-1	0.0587	0.5696	0.5947
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0077	0.0421	0.0444
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0157	0.1252	0.1589
Brugia malayi	Steroid receptor seven-up type 2	0.0077	0.0421	0.044
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0962	0.9579	0.9937
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0157	0.1252	0.1589
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0581	0.5643	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0077	0.0421	0.0437
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0157	0.1252	0.1299
Echinococcus multilocularis	ecdysone induced protein 78C	0.0077	0.0421	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0077	0.0421	0.044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0077	0.0421	0.0437
Brugia malayi	P38 map kinase family protein 2	0.0157	0.1252	0.1308
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0077	0.0421	0.044
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0077	0.0421	0.044
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0077	0.0421	0.0444
Loa Loa (eye worm)	TK/ABL protein kinase	0.0967	0.9639	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0077	0.0421	0.0444
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0077	0.0421	0.0437
Echinococcus multilocularis	tissue type plasminogen activator	0.0077	0.0423	0.0439
Onchocerca volvulus		0.029	0.2625	0.2625
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0581	0.5643	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0077	0.0421	0.0437
Loa Loa (eye worm)	steroid hormone receptor	0.0077	0.0421	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0077	0.0421	0.0444
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0077	0.0421	0.0437
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0041	0.0045	0.0047
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0077	0.0421	0.0444
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0077	0.0421	0.044
Schistosoma mansoni	thyroid hormone receptor	0.0077	0.0421	0.0444
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0581	0.5643	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0077	0.0421	0.0444
Trichomonas vaginalis	CMGC family protein kinase	0.0581	0.5643	0.5
Onchocerca volvulus		0.0259	0.2302	0.2302
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0394	0.3707	0.3845
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0077	0.0421	0.044
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.029	0.2625	0.2765
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0581	0.5643	1
Brugia malayi	nuclear hormone receptor	0.0962	0.9579	1
Onchocerca volvulus	Bile acid receptor homolog	0.0077	0.0421	0.0421
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0466	0.4447	0.4614
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0077	0.0421	0.0444
Schistosoma mansoni	nuclear hormone receptor	0.0077	0.0421	0.0444
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0077	0.0421	0.044
Echinococcus granulosus	mitogen activated protein kinase 3	0.0581	0.5643	0.5854
Loa Loa (eye worm)	TK/ROR protein kinase	0.0081	0.0463	0.048
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0157	0.1252	0.1299
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0041	0.0045	0.0048
Onchocerca volvulus		0.0077	0.0421	0.0421
Onchocerca volvulus		0.0077	0.0423	0.0423
Schistosoma mansoni	tyrosine kinase	0.0954	0.9496	1
Trichomonas vaginalis	CMGC family protein kinase	0.0581	0.5643	0.5
Brugia malayi	MAP kinase sur-1	0.0581	0.5643	0.5891
Echinococcus multilocularis	mitogen activated protein kinase	0.0581	0.5643	0.5854
Trichomonas vaginalis	CMGC family protein kinase	0.0581	0.5643	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0077	0.0421	0.0437
Brugia malayi	nuclear receptor NHR-88	0.0077	0.0421	0.044
Schistosoma mansoni	coup transcription factor	0.0077	0.0421	0.0444
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0077	0.0421	0.0437
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0967	0.9639	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.029	0.2625	0.2765
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0581	0.5643	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor-like 1	0.0041	0.0045	0.0047
Brugia malayi	steroid hormone receptor	0.0077	0.0421	0.044
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0157	0.1252	0.1589
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0077	0.0421	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0045	0.0047
Loa Loa (eye worm)	hypothetical protein	0.029	0.2625	0.2724
Plasmodium falciparum	cysteine repeat modular protein 1	0.0077	0.0423	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0507	0.4869	0.5051
Brugia malayi	Nuclear hormone receptor-like 1	0.0077	0.0421	0.044
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0077	0.0421	0.0437
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0581	0.5643	0.5854
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0045	0.0047
Brugia malayi	hypothetical protein	0.0041	0.0045	0.0047
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0041	0.0045	0.0047
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0077	0.0421	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0421	0.0437
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0077	0.0421	0.0437
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0077	0.0421	0.044
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0037	0.0008	0.0008
Echinococcus granulosus	tissue type plasminogen activator	0.0077	0.0423	0.0439
Echinococcus granulosus	FTZ F1 alpha	0.0077	0.0421	0.0437
Brugia malayi	Tyrosine-protein kinase abl-1	0.0394	0.3707	0.387
Brugia malayi	photoreceptor-specific nuclear receptor	0.0077	0.0421	0.044
Echinococcus multilocularis	FTZ F1 alpha	0.0077	0.0421	0.0437
Trypanosoma brucei	protein kinase, putative	0.0581	0.5643	1
Brugia malayi	Kringle domain containing protein	0.0077	0.0423	0.0441

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 270 nM	In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from E. coli	ChEMBL.	11140741
IC50 (binding)	= 270 nM	In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from E. coli	ChEMBL.	11140741
Inhibition (binding)	= 63 %	Percent inhibition determined in vitro against mitogen-activated protein kinase p38 alpha 2 derived from E. coli at 5 microM.	ChEMBL.	11140741
Inhibition (binding)	= 63 %	Percent inhibition determined in vitro against mitogen-activated protein kinase p38 alpha 2 derived from E. coli at 5 microM.	ChEMBL.	11140741

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: CHEMBL19040
PubChem: 10177372

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 20807