Detailed information for compound 440122

Basic information

Technical information
  • TDR Targets ID: 440122
  • Name: 3-[[1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)p henyl]carbamoyl]anilino]-2,3-dihydro-1H-inden e-5-carbonyl]amino]propanoic acid
  • MW: 609.635 | Formula: C33H34F3N3O5
  • H donors: 3 H acceptors: 4 LogP: 7.08 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCNC(=O)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(cc1)OC(F)(F)F)c1ccc(cc1)C1CCCCC1
  • InChi: 1S/C33H34F3N3O5/c34-33(35,36)44-27-14-10-25(11-15-27)38-32(43)39(26-12-6-22(7-13-26)21-4-2-1-3-5-21)29-17-9-23-20-24(8-16-28(23)29)31(42)37-19-18-30(40)41/h6-8,10-16,20-21,29H,1-5,9,17-19H2,(H,37,42)(H,38,43)(H,40,41)
  • InChiKey: HXCAQOXKJBHAOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]indane-5-carbonyl]amino]propanoic acid
  • 3-[[[1-(4-cyclohexyl-N-[oxo-[4-(trifluoromethoxy)anilino]methyl]anilino)-5-indanyl]-oxomethyl]amino]propanoic acid
  • 3-[[1-[(4-cyclohexylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]carbonylamino]propanoic acid
  • 3-[[1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]indane-5-carbonyl]amino]propionic acid
  • 3-[[1-[(4-cyclohexylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid
  • 3-[[1-[(4-cyclohexylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]indane-5-carbonyl]amino]propanoic acid
  • 3-[[[1-[(4-cyclohexylphenyl)-[oxo-[[4-(trifluoromethoxy)phenyl]amino]methyl]amino]-5-indanyl]-oxomethyl]amino]propanoic acid
  • 3-[[1-[(4-cyclohexylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]indane-5-carbonyl]amino]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon receptor 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AStacin protease 0.0324 0.5905 0.5905
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0343 0.1322
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0044 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0044 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.015 0.2242 0.2242
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.008 0.0765 0.0765
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0044 0 0.5
Brugia malayi Fibulin-1 precursor 0.0167 0.2597 1
Brugia malayi Nematode astacin protease protein 30 0.0065 0.0444 0.1711
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0518 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0343 0.0343
Loa Loa (eye worm) matrixin family protein 0.0049 0.0106 0.0106
Onchocerca volvulus Matrix metalloproteinase homolog 0.0049 0.0106 0.0471
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.008 0.0765 0.0765
Onchocerca volvulus 0.0065 0.0444 0.1982
Loa Loa (eye worm) hypothetical protein 0.015 0.2242 0.2242
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0343 0.1322
Echinococcus multilocularis Tolloid protein 1 0.0518 1 1
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0065 0.0444 0.0444
Onchocerca volvulus Putative cubilin 0.0061 0.0355 0.1584
Loa Loa (eye worm) hypothetical protein 0.0497 0.9556 0.9556
Loa Loa (eye worm) hypothetical protein 0.0211 0.3524 0.3524
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0167 0.2597 0.2597
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0518 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.2597 0.2597
Toxoplasma gondii calcium binding egf domain-containing protein 0.0167 0.2597 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0167 0.2597 1
Brugia malayi astacin protease protein 30 0.0065 0.0444 0.1711
Brugia malayi Matrixin family protein 0.0053 0.0199 0.0765
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.015 0.2242 0.2242
Loa Loa (eye worm) hypothetical protein 0.0065 0.0444 0.0444
Echinococcus granulosus laminin 0.0167 0.2597 0.2597
Onchocerca volvulus Arrow homolog 0.015 0.2242 1
Brugia malayi Nematode astacin protease protein 30 0.0065 0.0444 0.1711
Echinococcus multilocularis fibrillin 1 0.0167 0.2597 0.2597
Loa Loa (eye worm) DPY-31 protein 0.0065 0.0444 0.0444
Echinococcus multilocularis laminin 0.0167 0.2597 0.2597
Loa Loa (eye worm) hypothetical protein 0.0061 0.0355 0.0355
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0044 0 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0061 0.0355 0.1367
Loa Loa (eye worm) matrixin family protein 0.0053 0.0199 0.0199
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.015 0.2242 0.8633
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0065 0.0444 0.1711
Toxoplasma gondii calcium binding egf domain-containing protein 0.0167 0.2597 0.5
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0065 0.0444 0.1711
Onchocerca volvulus Matrilysin homolog 0.0049 0.0106 0.0471
Schistosoma mansoni egf-like domain protein 0.015 0.2242 0.2242

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 68 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (binding) = 68 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (functional) = 189 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 189 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016

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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