Detailed information for compound 1471492

Basic information

Technical information
  • TDR Targets ID: 1471492
  • Name: 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl] pyrazol-1-yl]ethyl]benzoyl]amino]propanoic ac id
  • MW: 607.5 | Formula: C29H23F6N3O5
  • H donors: 2 H acceptors: 4 LogP: 6.69 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCNC(=O)c1ccc(cc1)C(n1nc(cc1c1ccc(cc1)OC(F)(F)F)c1ccc(cc1)OC(F)(F)F)C
  • InChi: 1S/C29H23F6N3O5/c1-17(18-2-4-21(5-3-18)27(41)36-15-14-26(39)40)38-25(20-8-12-23(13-9-20)43-29(33,34)35)16-24(37-38)19-6-10-22(11-7-19)42-28(30,31)32/h2-13,16-17H,14-15H2,1H3,(H,36,41)(H,39,40)
  • InChiKey: SBJWFJAFNSJVJI-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]-1-pyrazolyl]ethyl]phenyl]-oxomethyl]amino]propanoic acid
  • 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propionic acid
  • 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic 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
Echinococcus granulosus acetylcholinesterase 0.4702 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0794 0.1339 0.1339
Chlamydia trachomatis protoporphyrinogen oxidase 0.019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Brugia malayi Carboxylesterase family protein 0.0794 0.1339 0.1339
Mycobacterium ulcerans carboxylesterase, LipT 0.0794 0.1339 0.2407
Echinococcus granulosus acetylcholinesterase 0.4702 1 1
Plasmodium vivax hypothetical protein, conserved 0.019 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0794 0.1339 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0794 0.1339 0.1339
Toxoplasma gondii histone lysine-specific demethylase 0.019 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.019 0 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.019 0 0.5
Brugia malayi Carboxylesterase family protein 0.0794 0.1339 0.1339
Echinococcus multilocularis para nitrobenzyl esterase 0.0794 0.1339 0.1339
Loa Loa (eye worm) carboxylesterase 0.0794 0.1339 0.1339
Loa Loa (eye worm) hypothetical protein 0.4702 1 1
Loa Loa (eye worm) carboxylesterase 0.0794 0.1339 0.1339
Plasmodium falciparum protoporphyrinogen oxidase 0.019 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.4702 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2701 0.5564 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0794 0.1339 0.1339
Echinococcus granulosus BC026374 protein S09 family 0.0794 0.1339 0.1339
Trypanosoma cruzi UDP-galactopyranose mutase 0.019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0794 0.1339 0.1339
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2701 0.5564 1
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0794 0.1339 0.1339
Schistosoma mansoni gliotactin 0.0794 0.1339 0.1339
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.019 0 0.5
Schistosoma mansoni acetylcholinesterase 0.0794 0.1339 0.1339
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0794 0.1339 0.2604
Loa Loa (eye worm) hypothetical protein 0.4702 1 1
Plasmodium vivax hypothetical protein, conserved 0.019 0 0.5
Onchocerca volvulus 0.0794 0.1339 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.019 0 0.5
Brugia malayi Carboxylesterase family protein 0.0794 0.1339 0.1339
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0794 0.1339 0.1339
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Echinococcus multilocularis acetylcholinesterase 0.4702 1 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.251 0.5143 1
Brugia malayi hypothetical protein 0.0794 0.1339 0.1339
Schistosoma mansoni neuroligin 3 (S09 family) 0.0794 0.1339 0.1339
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.019 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0794 0.1339 0.1339
Loa Loa (eye worm) carboxylesterase 0.4702 1 1
Brugia malayi Carboxylesterase family protein 0.4702 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.4702 1 1
Onchocerca volvulus 0.0794 0.1339 1
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.019 0 0.5
Echinococcus multilocularis neuroligin 0.0794 0.1339 0.1339
Onchocerca volvulus 0.0794 0.1339 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.019 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.4702 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0794 0.1339 0.2604
Echinococcus multilocularis acetylcholinesterase 0.4702 1 1
Onchocerca volvulus 0.0794 0.1339 1
Echinococcus granulosus neuroligin 0.0794 0.1339 0.1339
Echinococcus granulosus carboxylesterase 5A 0.4702 1 1
Brugia malayi Carboxylesterase family protein 0.0794 0.1339 0.1339
Trichomonas vaginalis spcc417.12 protein, putative 0.0794 0.1339 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0794 0.1339 0.2604
Onchocerca volvulus 0.0794 0.1339 1
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Loa Loa (eye worm) hypothetical protein 0.0794 0.1339 0.1339
Leishmania major UDP-galactopyranose mutase 0.019 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0794 0.1339 0.1339

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 21147532
IC50 (binding) = 250 nM Displacement of [125I]glucagon from human GCGR expressed in CHO cells ChEMBL. 21147532
Inhibition (functional) = 46 % Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation at 10 uM ChEMBL. 21147532

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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