TDR Targets

Basic information

Technical information

TDR Targets ID: 175078
Name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-y l]-3-[4-(3-morpholin-4-ylpropyl)naphthalen-1- yl]urea
MW: 525.684 | Formula: C32H39N5O2
H donors: 2 H acceptors: 2 LogP: 6.39 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)CCCN1CCOCC1
InChi: 1S/C32H39N5O2/c1-23-11-14-25(15-12-23)37-30(22-29(35-37)32(2,3)4)34-31(38)33-28-16-13-24(26-9-5-6-10-27(26)28)8-7-17-36-18-20-39-21-19-36/h5-6,9-16,22H,7-8,17-21H2,1-4H3,(H2,33,34,38)
InChiKey: VPELAYYSGMYZKW-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

1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(3-morpholinopropyl)-1-naphthyl]urea
1-[5-tert-butyl-2-(p-tolyl)-3-pyrazolyl]-3-[4-(3-morpholinopropyl)-1-naphthyl]urea
3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(3-morpholin-4-ylpropyl)naphthalen-1-yl]urea
3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(3-morpholinopropyl)-1-naphthyl]urea
3-[5-tert-butyl-2-(4-methylphenyl)-3-pyrazolyl]-1-[4-(3-morpholinopropyl)-1-naphthyl]urea

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
Leishmania major	mitogen-activated protein kinase 3, putative,map 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
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
Echinococcus multilocularis	mitogen activated protein kinase 14	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 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 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
Echinococcus granulosus	mitogen activated protein kinase 14	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
Trypanosoma brucei	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
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
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
Leishmania braziliensis	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 11	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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1448	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0865	0.4901	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0782	0.4171	0.4171
Loa Loa (eye worm)	phosphatidylinositol 3	0.0486	0.1579	0.1579
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0685	0.3322	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0389	0.0729	0.0729
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0865	0.4901	0.4901
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1077	0.6753	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0486	0.1579	0.1579
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0781	0.4161	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.094	0.5555	0.5555
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0486	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0971	0.5829	0.5829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0782	0.4171	0.4171
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0865	0.4901	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0601	0.2592	0.1204
Giardia lamblia	GTOR	0.1448	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0486	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0782	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0857	0.4826	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0781	0.4161	0.4161
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1448	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0781	0.4161	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0857	0.4826	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0782	0.4171	0.4171
Trypanosoma cruzi	target of rapamycin kinase 3	0.1153	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0486	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1236	0.8147	0.8147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1077	0.6753	0.6753
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1448	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1448	1	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1153	0.7418	0.6934
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1153	0.7418	0.6934
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1448	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0486	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1448	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1448	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1448	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 1.2 nM	Binding affinity for Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
Kd (binding)	= 1.2 nM	Binding affinity for Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
Koff (binding)	= 0.000023 s-1	Rate of dissociation from Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
Kon (binding)	= 18700 M-1 s-1	Rate of association to Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
k_off (binding)	= 0.000023 s-1	Rate of dissociation from Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
k_on (binding)	= 18700 M-1 s-1	Rate of association to Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343

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: CHEMBL320950
PubChem: 9871518

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 175078