Detailed information for compound 1448769

Basic information

Technical information
  • TDR Targets ID: 1448769
  • Name: 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-pheny l-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylmethy l)acetamide
  • MW: 468.573 | Formula: C26H24N6OS
  • H donors: 2 H acceptors: 4 LogP: 4.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nnc(n1c1ccccc1)CCc1nc2c([nH]1)cccc2)NCc1ccccc1
  • InChi: 1S/C26H24N6OS/c33-25(27-17-19-9-3-1-4-10-19)18-34-26-31-30-24(32(26)20-11-5-2-6-12-20)16-15-23-28-21-13-7-8-14-22(21)29-23/h1-14H,15-18H2,(H,27,33)(H,28,29)
  • InChiKey: RQHHTCACXFQHKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
  • 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]thio]-N-(benzyl)acetamide
  • 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylmethyl)ethanamide
  • SMR000117011
  • 2-{5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-benzyl-acetamide
  • MLS000526537
  • ASN 02993318

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0221 0.1998 1
Brugia malayi Fatty acid desaturase family protein 0.0221 0.1998 0.2533
Trypanosoma cruzi fatty acid desaturase, putative 0.0838 0.7886 0.7358
Echinococcus granulosus Fatty acid desaturase type 1 0.0221 0.1998 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0221 0.1998 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0221 0.1998 0.2533
Loa Loa (eye worm) fatty acid desaturase 0.0221 0.1998 0.2533
Brugia malayi Delta5 fatty acid desaturase 0.0221 0.1998 0.2533
Brugia malayi Fatty acid desaturase family protein 0.0221 0.1998 0.2533
Mycobacterium ulcerans hypothetical protein 0.0221 0.1998 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0221 0.1998 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0221 0.1998 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0838 0.7886 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0221 0.1998 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0221 0.1998 0.5
Schistosoma mansoni fatty acid desaturase 0.0221 0.1998 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0221 0.1998 0.5
Brugia malayi acyl-CoA desaturase 0.0838 0.7886 1
Mycobacterium ulcerans hypothetical protein 0.0221 0.1998 0.5
Onchocerca volvulus 0.1059 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0838 0.7886 0.5
Leishmania major fatty-acid desaturase, putative 0.1059 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0838 0.7886 1
Loa Loa (eye worm) FAT-3 protein 0.0221 0.1998 0.2533
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0221 0.1998 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.1059 1 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0221 0.1998 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0221 0.1998 0.5
Onchocerca volvulus 0.0221 0.1998 0.1998
Onchocerca volvulus 0.1059 1 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0221 0.1998 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0838 0.7886 0.7358
Mycobacterium ulcerans electron transfer protein FdxB 0.0221 0.1998 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0221 0.1998 0.5
Loa Loa (eye worm) hypothetical protein 0.0221 0.1998 0.2533
Trypanosoma cruzi fatty acid desaturase, putative 0.1059 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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