Detailed information for compound 160749

Basic information

Technical information
  • TDR Targets ID: 160749
  • Name: N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl )phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phe nyl]sulfonyl-3-chlorobenzamide
  • MW: 669.113 | Formula: C33H28ClF3N4O4S
  • H donors: 1 H acceptors: 4 LogP: 7.52 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nn(c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)c1cccc(c1)Cl)c1ccccc1C(F)(F)F
  • InChi: 1S/C33H28ClF3N4O4S/c1-2-3-15-30-38-41(28-13-6-5-12-27(28)33(35,36)37)32(43)40(30)21-22-16-18-23(19-17-22)26-11-4-7-14-29(26)46(44,45)39-31(42)24-9-8-10-25(34)20-24/h4-14,16-20H,2-3,15,21H2,1H3,(H,39,42)
  • InChiKey: OSGLCHDZVVFCBG-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-3-chloro-benzamide
  • N-[2-[4-[[3-butyl-5-keto-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chloro-benzamide

Targets

Known targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GMP reductase 0.0119 0.238 0.182
Trypanosoma cruzi GMP reductase 0.0287 1 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0119 0.238 0.182
Toxoplasma gondii IMP dehydrogenas 0.0287 1 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0287 1 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.027 0.9226 1
Loa Loa (eye worm) GMP reductase 0.0119 0.238 0.182
Onchocerca volvulus Putative GMP reductase 0.0119 0.238 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0151 0.3808 0.0954
Leishmania major p450 reductase, putative 0.0133 0.2992 0.0891
Leishmania major guanosine monophosphate reductase 0.0287 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0287 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0133 0.2992 0.2476
Schistosoma mansoni cytochrome P450 reductase 0.0133 0.2992 0.2992
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0119 0.238 0.182
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0287 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0287 1 1
Brugia malayi FAD binding domain containing protein 0.0133 0.2992 0.2476
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0133 0.2992 0.0891
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0287 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0118 0.2306 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0133 0.2992 0.2476
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.027 0.9226 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0133 0.2992 0.2476
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0287 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0133 0.2992 0.2476
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0133 0.2992 0.0991
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0287 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0287 1 1
Trypanosoma brucei GMP reductase 0.0287 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0287 1 1
Brugia malayi flavodoxin family protein 0.0133 0.2992 0.2476
Trypanosoma cruzi GMP reductase 0.0287 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0287 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0287 1 1
Chlamydia trachomatis sulfite reductase 0.0082 0.0685 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0082 0.0685 0.0685
Loa Loa (eye worm) hypothetical protein 0.0133 0.2992 0.2476
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0136 0.3155 0.0232
Giardia lamblia Hypothetical protein 0.0118 0.2306 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0133 0.2992 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0133 0.2992 0.2476
Loa Loa (eye worm) IMP dehydrogenase 1 0.0287 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.027 0.9226 0.8895
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0287 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 nM In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 2.4 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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