Detailed information for compound 158618

Basic information

Technical information
  • TDR Targets ID: 158618
  • Name: N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl )phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phe nyl]sulfonyl-5-methylfuran-2-carboxamide
  • MW: 638.657 | Formula: C32H29F3N4O5S
  • H donors: 1 H acceptors: 4 LogP: 6.7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nn(c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)c1ccc(o1)C)c1ccccc1C(F)(F)F
  • InChi: 1S/C32H29F3N4O5S/c1-3-4-13-29-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(29)20-22-15-17-23(18-16-22)24-9-5-8-12-28(24)45(42,43)37-30(40)27-19-14-21(2)44-27/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)
  • InChiKey: GSICYOFDBGKLHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-5-methyl-furan-2-carboxamide
  • N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-5-methyl-2-furancarboxamide
  • N-[2-[4-[[3-butyl-5-keto-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-5-methyl-2-furamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin II type 1a (AT-1a) receptor Starlite/ChEMBL References
Rattus norvegicus Angiotensin II type 2 (AT-2) 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
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.5 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 305 aa 21.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 2 (AT-2) receptor   363 aa 310 aa 23.5 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Schistosoma mansoni adenoreceptor Angiotensin II type 2 (AT-2) receptor   363 aa 328 aa 22.0 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.3 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.1 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 333 aa 21.3 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 296 aa 23.0 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 311 aa 23.8 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 2 (AT-2) receptor   363 aa 364 aa 20.9 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.8 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 25.6 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 342 aa 24.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 22.1 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 2 (AT-2) receptor   363 aa 341 aa 22.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 2 (AT-2) receptor   363 aa 356 aa 23.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.3 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 340 aa 24.1 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.1253 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0262 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.1253 0.1443
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.6692 0.7708
Brugia malayi hypothetical protein 0.0139 0.8682 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0262 1
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.4174 0.4808
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0157 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.0336 0.5
Onchocerca volvulus Huntingtin homolog 0.0139 0.8682 0.5
Echinococcus multilocularis Aminotransferase class III 0.0022 0.0336 0.2686
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0022 0.0336 0.0077
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0022 0.0336 1
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0336 0.2686
Schistosoma mansoni ap endonuclease 0.0021 0.0262 0.0627
Mycobacterium ulcerans L-lysine aminotransferase 0.0022 0.0336 0.0077
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.1253 0.1443
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0157 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.1253 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0022 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0139 0.8682 1
Mycobacterium tuberculosis Probable aminotransferase 0.0157 1 1
Schistosoma mansoni ap endonuclease 0.0021 0.0262 0.0627
Plasmodium vivax ornithine aminotransferase, putative 0.0022 0.0336 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0262 0.7782
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.6692 0.7708
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0336 0.2686
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0262 0.209
Schistosoma mansoni hypothetical protein 0.0035 0.1253 0.3001
Echinococcus multilocularis GPCR, family 2 0.0035 0.1253 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0262 0.0262
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.0336 0.0388
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0262 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0336 0.0077
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0262 0.0302
Mycobacterium ulcerans hypothetical protein 0.0157 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0262 0.7782
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0262 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.1253 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1253 0.1443
Schistosoma mansoni hypothetical protein 0.0035 0.1253 0.3001
Loa Loa (eye worm) hypothetical protein 0.0076 0.4174 0.4808
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.1253 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.0336 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0022 0.0336 0.0077
Schistosoma mansoni hypothetical protein 0.0076 0.4174 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0262 0.0302
Plasmodium falciparum ornithine aminotransferase 0.0022 0.0336 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0022 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0139 0.8682 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0022 0.0336 0.0077
Schistosoma mansoni hypothetical protein 0.0035 0.1253 0.3001
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0022 0.0336 0.0806
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0022 0.0336 0.0336
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0262 0.209
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0262 0.5
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0022 0.0336 0.0336
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0262 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0157 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0262 1
Schistosoma mansoni hypothetical protein 0.0035 0.1253 0.3001
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0336 0.0077
Echinococcus granulosus Aminotransferase class III 0.0022 0.0336 0.2686
Brugia malayi Latrophilin receptor protein 2 0.0035 0.1253 0.1443
Onchocerca volvulus Huntingtin homolog 0.0139 0.8682 0.5
Echinococcus granulosus GPCR family 2 0.0035 0.1253 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.6692 0.7708
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0262 0.7782
Loa Loa (eye worm) hypothetical protein 0.0111 0.6692 0.7708
Echinococcus granulosus ornithine aminotransferase 0.0022 0.0336 0.2686

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 nM In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 0.4 nM In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 150 nM In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 150 nM In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808

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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