Detailed information for compound 160750

Basic information

Technical information
  • TDR Targets ID: 160750
  • Name: 2-chloro-N-[2-[4-[[5-oxo-3-(4,4,4-trifluorobu tyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-tria zol-4-yl]methyl]phenyl]phenyl]sulfonylbenzami de
  • MW: 723.084 | Formula: C33H25ClF6N4O4S
  • H donors: 1 H acceptors: 4 LogP: 7.92 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccccc1C(=O)NS(=O)(=O)c1ccccc1c1ccc(cc1)Cn1c(CCCC(F)(F)F)nn(c1=O)c1ccccc1C(F)(F)F
  • InChi: 1S/C33H25ClF6N4O4S/c34-26-11-4-1-9-24(26)30(45)42-49(47,48)28-13-6-2-8-23(28)22-17-15-21(16-18-22)20-43-29(14-7-19-32(35,36)37)41-44(31(43)46)27-12-5-3-10-25(27)33(38,39)40/h1-6,8-13,15-18H,7,14,19-20H2,(H,42,45)
  • InChiKey: CBIPYYSLZMYMPZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-N-[2-[4-[[5-oxo-3-(4,4,4-trifluorobutyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-benzamide
  • 2-chloro-N-[2-[4-[[5-keto-3-(4,4,4-trifluorobutyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-benzamide

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi GMP reductase 0.0518 0.8727 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0518 0.8727 0.5
Toxoplasma gondii IMP dehydrogenas 0.0518 0.8727 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0487 0.774 0.5
Loa Loa (eye worm) hypothetical protein 0.0558 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0518 0.8727 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0487 0.774 0.8869
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0518 0.8727 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0558 1 1
Leishmania major guanosine monophosphate reductase 0.0518 0.8727 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0518 0.8727 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0518 0.8727 0.7752
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0518 0.8727 0.5
Trypanosoma brucei GMP reductase 0.0518 0.8727 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0487 0.774 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0518 0.8727 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0518 0.8727 1
Trypanosoma cruzi GMP reductase 0.0518 0.8727 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0272 0.0833 0.0954
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0518 0.8727 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0518 0.8727 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0518 0.8727 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0518 0.8727 0.7752
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0518 0.8727 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0518 0.8727 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0558 1 1

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 2.4 hr Time from onset of action until significant (i.e., >=30%) inhibition of pressor response is no longer observed, at 1 (mg/kg) intravenous dose ChEMBL. 8064808
Duration (functional) > 24 hr Time from onset of action until significant (i.e., >=30%) inhibition of pressor response is no longer observed, at 3 (mg/kg) peroral dose ChEMBL. 8064808
IC50 (binding) = 0.36 nM In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 0.36 nM In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 910 nM In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
IC50 (binding) = 910 nM In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII ChEMBL. 8064808
Inhibition (functional) = 67 % Inhibition of AII pressor response by the compound in conscious, normotensive rats, at 1 (mg/kg) intravenous dose ChEMBL. 8064808
Inhibition (functional) = 76 % Inhibition of AII pressor response by the compound in conscious, normotensive rats, at 3 (mg/kg) peroral dose 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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