TDR Targets

Basic information

Technical information

TDR Targets ID: 172724
Name: 1-[5-tert-butyl-2-[3-(dimethylaminomethyl)-4- methylphenyl]pyrazol-3-yl]-3-[4-(2-morpholin- 4-ylethoxy)naphthalen-1-yl]urea
MW: 584.752 | Formula: C34H44N6O3
H donors: 2 H acceptors: 2 LogP: 5.58 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CN(Cc1cc(ccc1C)n1nc(cc1NC(=O)Nc1ccc(c2c1cccc2)OCCN1CCOCC1)C(C)(C)C)C
InChi: 1S/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)
InChiKey: ODYQQLBOZJWPOI-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

1-[5-tert-butyl-2-[3-(dimethylaminomethyl)-4-methyl-phenyl]pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
1-[5-tert-butyl-2-[3-(dimethylaminomethyl)-4-methylphenyl]-3-pyrazolyl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
1-[5-tert-butyl-2-[3-(dimethylaminomethyl)-4-methyl-phenyl]pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
Trypanosoma brucei	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
Trypanosoma cruzi	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
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
Echinococcus granulosus	mitogen activated protein kinase 14	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
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
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 donovani	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 major	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
Leishmania braziliensis	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
Leishmania major	hypothetical protein, conserved	0.0253	0.1805	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1805	0.1805
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0711	1	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0253	0.1805	0.1805
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0253	0.1805	0.1805
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1805	0.1805
Trypanosoma cruzi	hypothetical protein, conserved	0.0253	0.1805	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1805	0.1805
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0253	0.1805	0.1805
Trypanosoma brucei	hypothetical protein, conserved	0.0253	0.1805	1
Schistosoma mansoni	brg-1 associated factor	0.0711	1	1
Chlamydia trachomatis	SWIB complex protein	0.0711	1	0.5
Schistosoma mansoni	hypothetical protein	0.0711	1	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0253	0.1805	0.1805
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0253	0.1805	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0253	0.1805	0.1805
Plasmodium vivax	hypothetical protein, conserved	0.0711	1	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0253	0.1805	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0253	0.1805	0.1805
Leishmania major	hypothetical protein, conserved	0.0253	0.1805	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0253	0.1805	0.1805
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0711	1	1
Leishmania major	hypothetical protein, conserved	0.0253	0.1805	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0253	0.1805	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0253	0.1805	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0253	0.1805	0.1805
Echinococcus granulosus	ring and YY1 binding protein	0.0253	0.1805	0.1805
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0711	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0711	1	0.5
Loa Loa (eye worm)	brahma associated protein	0.0711	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0711	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0711	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0711	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0253	0.1805	1
Brugia malayi	brahma associated protein 60 kDa	0.0711	1	1
Leishmania major	hypothetical protein, conserved	0.0253	0.1805	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0711	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0711	1	1
Onchocerca volvulus		0.0711	1	1
Brugia malayi	YY1-associated factor 2	0.0253	0.1805	0.1805
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0711	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0711	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0253	0.1805	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0253	0.1805	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0253	0.1805	0.1805
Chlamydia trachomatis	DNA topoisomerase I	0.0711	1	0.5
Schistosoma mansoni	hypothetical protein	0.0711	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0711	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0253	0.1805	1
Leishmania major	hypothetical protein, conserved	0.0253	0.1805	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0253	0.1805	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0253	0.1805	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0711	1	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0253	0.1805	0.1805
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1805	0.1805
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0711	1	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0253	0.1805	1
Schistosoma mansoni	hypothetical protein	0.0711	1	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1805	0.1805
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0253	0.1805	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0253	0.1805	0.1805

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 4.8 nM	Binding affinity for Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
Kd (binding)	= 4.8 nM	Binding affinity for Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
Koff (binding)	= 0.000038 s-1	Rate of dissociation from Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
Kon (binding)	= 7900 M-1 s-1	Rate of association to Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
k_off (binding)	= 0.000038 s-1	Rate of dissociation from Mitogen-activated protein kinase p38 alpha	ChEMBL.	12941343
k_on (binding)	= 7900 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: CHEMBL106115
PubChem: 10188580

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 172724