Detailed information for compound 172723

Basic information

Technical information
  • TDR Targets ID: 172723
  • Name: 1-[5-tert-butyl-2-[3-(dimethylaminomethyl)phe nyl]pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethox y)naphthalen-1-yl]urea
  • MW: 570.725 | Formula: C33H42N6O3
  • H donors: 2 H acceptors: 2 LogP: 5.22 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1cccc(c1)n1nc(cc1NC(=O)Nc1ccc(c2c1cccc2)OCCN1CCOCC1)C(C)(C)C)C
  • InChi: 1S/C33H42N6O3/c1-33(2,3)30-22-31(39(36-30)25-10-8-9-24(21-25)23-37(4)5)35-32(40)34-28-13-14-29(27-12-7-6-11-26(27)28)42-20-17-38-15-18-41-19-16-38/h6-14,21-22H,15-20,23H2,1-5H3,(H2,34,35,40)
  • InChiKey: HYIPPTOQMVEENL-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[5-tert-butyl-2-[3-(dimethylaminomethyl)phenyl]pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
  • 1-[5-tert-butyl-2-[3-(dimethylaminomethyl)phenyl]-3-pyrazolyl]-3-[4-(2-morpholinoethoxy)-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
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
Echinococcus granulosus 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
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
Echinococcus multilocularis 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
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
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
Echinococcus multilocularis mitogen activated protein kinase 11 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
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
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0316 0.2224 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.2224 0.2224
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0316 0.2224 0.2224
Echinococcus granulosus Zinc finger RanBP2 type 0.0316 0.2224 0.2224
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0887 1 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.2224 0.2224
Trypanosoma cruzi hypothetical protein, conserved 0.0316 0.2224 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.2224 0.2224
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0316 0.2224 0.2224
Trypanosoma brucei hypothetical protein, conserved 0.0316 0.2224 1
Schistosoma mansoni hypothetical protein 0.0887 1 1
Schistosoma mansoni brg-1 associated factor 0.0887 1 1
Chlamydia trachomatis SWIB complex protein 0.0887 1 0.5
Echinococcus multilocularis zinc finger protein Ran binding 0.0316 0.2224 0.2224
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0316 0.2224 1
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0316 0.2224 0.2224
Plasmodium vivax hypothetical protein, conserved 0.0887 1 0.5
Echinococcus multilocularis ring and YY1 binding protein 0.0316 0.2224 0.2224
Trypanosoma cruzi WLM domain containing protein, putative 0.0316 0.2224 1
Leishmania major hypothetical protein, conserved 0.0316 0.2224 1
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0316 0.2224 0.2224
Leishmania major hypothetical protein, conserved 0.0316 0.2224 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0887 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0316 0.2224 1
Trypanosoma cruzi hypothetical protein, conserved 0.0316 0.2224 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0316 0.2224 0.2224
Echinococcus granulosus ring and YY1 binding protein 0.0316 0.2224 0.2224
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0887 1 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0887 1 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0887 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0887 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0887 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0887 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0316 0.2224 1
Brugia malayi brahma associated protein 60 kDa 0.0887 1 1
Leishmania major hypothetical protein, conserved 0.0316 0.2224 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0887 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0887 1 1
Onchocerca volvulus 0.0887 1 1
Brugia malayi YY1-associated factor 2 0.0316 0.2224 0.2224
Echinococcus multilocularis SWI:SNF matrix associated 0.0887 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0887 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0316 0.2224 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0316 0.2224 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0316 0.2224 0.2224
Chlamydia trachomatis DNA topoisomerase I 0.0887 1 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0887 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0316 0.2224 1
Schistosoma mansoni hypothetical protein 0.0887 1 1
Leishmania major hypothetical protein, conserved 0.0316 0.2224 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0316 0.2224 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0316 0.2224 1
Echinococcus granulosus zinc finger protein Ran binding 0.0316 0.2224 0.2224
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0887 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0887 1 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.2224 0.2224
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0316 0.2224 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0316 0.2224 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.2224 0.2224
Schistosoma mansoni hypothetical protein 0.0887 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0316 0.2224 0.2224

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 16 nM Binding affinity for Mitogen-activated protein kinase p38 alpha ChEMBL. 12941343
Kd (binding) = 16 nM Binding affinity for Mitogen-activated protein kinase p38 alpha ChEMBL. 12941343
Koff (binding) = 0.000026 s-1 Rate of dissociation from Mitogen-activated protein kinase p38 alpha ChEMBL. 12941343
Kon (binding) = 1600 M-1 s-1 Rate of association to Mitogen-activated protein kinase p38 alpha ChEMBL. 12941343
k_off (binding) = 0.000026 s-1 Rate of dissociation from Mitogen-activated protein kinase p38 alpha ChEMBL. 12941343
k_on (binding) = 1600 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

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.