Detailed information for compound 412630

Basic information

Technical information
  • TDR Targets ID: 412630
  • Name: N-(1-butanoylpiperidin-4-yl)-4-[(2-methylbenz oyl)amino]naphthalene-1-carboxamide
  • MW: 457.564 | Formula: C28H31N3O3
  • H donors: 2 H acceptors: 3 LogP: 4.53 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)N1CCC(CC1)NC(=O)c1ccc(c2c1cccc2)NC(=O)c1ccccc1C
  • InChi: 1S/C28H31N3O3/c1-3-8-26(32)31-17-15-20(16-18-31)29-28(34)24-13-14-25(23-12-7-6-11-22(23)24)30-27(33)21-10-5-4-9-19(21)2/h4-7,9-14,20H,3,8,15-18H2,1-2H3,(H,29,34)(H,30,33)
  • InChiKey: UELPQLUPMUEUAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1-butanoyl-4-piperidyl)-4-[(2-methylbenzoyl)amino]naphthalene-1-carboxamide
  • 4-[[o-tolyl(oxo)methyl]amino]-N-[1-(1-oxobutyl)-4-piperidinyl]-1-naphthalenecarboxamide
  • N-(1-butanoylpiperidin-4-yl)-4-[(2-methylphenyl)carbonylamino]naphthalene-1-carboxamide
  • N-(1-butyryl-4-piperidyl)-4-(o-toluoylamino)-1-naphthamide
  • 4-[[(2-methylphenyl)-oxomethyl]amino]-N-[1-(1-oxobutyl)-4-piperidinyl]-1-naphthalenecarboxamide
  • N-(1-butyryl-4-piperidyl)-4-[(2-methylbenzoyl)amino]-1-naphthamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Kinase, CMGC GSK 0.0094 0.0028 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.1067 0.3698 1
Brugia malayi Presenilin family protein 0.0246 0.0604 0.0604
Giardia lamblia Kinase, CMGC GSK 0.0094 0.0028 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0246 0.0604 1
Echinococcus granulosus presenilin enhancer 2 0.0231 0.0547 0.052
Echinococcus granulosus gamma secretase subunit aph 1 0.2738 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0094 0.0028 0.5
Echinococcus multilocularis Nicastrin 0.012 0.0127 0.01
Trichomonas vaginalis Nicastrin precursor, putative 0.012 0.0127 0.1727
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0231 0.0547 0.0547
Echinococcus multilocularis presenilin enhancer 2 0.0231 0.0547 0.052
Brugia malayi hypothetical protein 0.012 0.0127 0.0127
Plasmodium vivax glycogen synthase kinase 3, putative 0.0094 0.0028 0.5
Brugia malayi intracellular kinase 0.0094 0.0028 0.0028
Echinococcus multilocularis gamma secretase subunit aph 1 0.2738 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.1067 0.3698 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.2738 1 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.2738 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0246 0.0604 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0246 0.0604 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0246 0.0604 0.1569
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0246 0.0604 0.0577
Onchocerca volvulus 0.0094 0.0028 0.5
Brugia malayi hypothetical protein 0.012 0.0127 0.0127
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0246 0.0604 0.1569
Trypanosoma brucei Aph-1 protein, putative 0.1067 0.3698 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0127 0.0127
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0246 0.0604 1
Echinococcus multilocularis Nicastrin 0.012 0.0127 0.01
Trichomonas vaginalis Nicastrin precursor, putative 0.012 0.0127 0.1727
Echinococcus multilocularis presenilin 0.0246 0.0604 0.0577
Echinococcus granulosus presenilin 0.0246 0.0604 0.0577
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0094 0.0028 0.0028
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0094 0.0028 0.0028
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0094 0.0028 1
Brugia malayi gamma-secretase subunit pen-2 0.0231 0.0547 0.0547
Echinococcus granulosus Nicastrin 0.012 0.0127 0.01
Schistosoma mansoni hypothetical protein 0.012 0.0127 0.01
Entamoeba histolytica presenilin 1 peptidase, putative 0.0246 0.0604 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0246 0.0604 0.1569

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3300 nM Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay ChEMBL. 17266208
IC50 (functional) > 3300 nM Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay ChEMBL. 17266208

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.