Detailed information for compound 1465285

Basic information

Technical information
  • TDR Targets ID: 1465285
  • Name: N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)- 3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline- 2-carboxamide
  • MW: 482.547 | Formula: C26H31FN4O4
  • H donors: 4 H acceptors: 6 LogP: 2.21 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]([C@@H](NC(=O)c1cnc2c(n1)cccc2)Cc1cccc(c1)F)C[C@H](C(=O)N)CCC(O)(C)C
  • InChi: 1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
  • InChiKey: YEQJVHQCUDMXFG-FHZYATBESA-N  

Network

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Synonyms

  • N-[(1S,2S,4R)-4-carbamoyl-1-[(3-fluorophenyl)methyl]-2,7-dihydroxy-7-methyl-octyl]quinoxaline-2-carboxamide
  • N-[(1S,2S,4R)-4-carbamoyl-1-[(3-fluorophenyl)methyl]-2,7-dihydroxy-7-methyloctyl]-2-quinoxalinecarboxamide
  • N-[(1S,2S,4R)-4-carbamoyl-1-(3-fluorobenzyl)-2,7-dihydroxy-7-methyl-octyl]quinoxaline-2-carboxamide
  • N-[(2S,3S,5R)-5-aminocarbonyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methyl-nonan-2-yl]quinoxaline-2-carboxamide
  • CP-481,715

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.1073 1 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0582 0.5175 0.5175
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0582 0.5175 0.5
Loa Loa (eye worm) hypothetical protein 0.0582 0.5175 0.5175
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.0259 0.0259
Brugia malayi FXNA 0.0582 0.5175 0.5175
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.1073 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.0259 0.0259
Mycobacterium ulcerans hypothetical protein 0.0582 0.5175 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0582 0.5175 0.5175
Leishmania major glutaminyl cyclase, putative 0.0582 0.5175 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0268 0.2079 0.4017
Trypanosoma cruzi glutaminyl cyclase, putative 0.0582 0.5175 0.5
Loa Loa (eye worm) hypothetical protein 0.0582 0.5175 0.5175
Brugia malayi nicalin 0.0582 0.5175 0.5175
Trypanosoma cruzi glutaminyl cyclase, putative 0.0582 0.5175 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0083 0.0259 0.0259
Trichomonas vaginalis conserved hypothetical protein 0.0582 0.5175 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.1073 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0313 0.2524 0.2524
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0287 0.2265 0.2265
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0582 0.5175 0.5175
Leishmania major hypothetical protein, conserved 0.0582 0.5175 0.5
Toxoplasma gondii hypothetical protein 0.0582 0.5175 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0582 0.5175 0.5175
Schistosoma mansoni nicalin (M28 family) 0.0582 0.5175 0.5175
Toxoplasma gondii peptidase, M28 family protein 0.0582 0.5175 0.5
Brugia malayi leucyl aminopeptidase 0.0582 0.5175 0.5175
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0582 0.5175 0.5175
Loa Loa (eye worm) hypothetical protein 0.0249 0.1892 0.1892
Trichomonas vaginalis conserved hypothetical protein 0.0582 0.5175 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0582 0.5175 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0582 0.5175 0.5175
Mycobacterium tuberculosis Conserved protein 0.0582 0.5175 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.1073 1 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0582 0.5175 0.5175
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0287 0.2265 0.2265
Echinococcus multilocularis voltage gated potassium channel 0.0083 0.0259 0.0259
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0582 0.5175 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0268 0.2079 0.4017
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0582 0.5175 0.5175
Schistosoma mansoni Fxna peptidase (M28 family) 0.0582 0.5175 0.5175
Schistosoma mansoni voltage-gated potassium channel 0.0313 0.2524 0.2524
Loa Loa (eye worm) hypothetical protein 0.0582 0.5175 0.5175
Trichomonas vaginalis conserved hypothetical protein 0.0582 0.5175 1
Loa Loa (eye worm) hypothetical protein 0.1073 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0287 0.2265 0.2265
Echinococcus granulosus voltage gated potassium channel 0.0083 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.0259
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0083 0.0259 0.0259
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0083 0.0259 0.0259
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0287 0.2265 0.2265
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0582 0.5175 0.5
Loa Loa (eye worm) hypothetical protein 0.0582 0.5175 0.5175

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 66 nM Binding affinity to CCR5 ChEMBL. 22931505
Ki (binding) = 74 nM Binding affinity to CCR1 ChEMBL. 22931505
Ki (binding) = 1323 nM Binding affinity to muscarinic M2 receptor ChEMBL. 22931505

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.

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