Detailed information for compound 1445543

Basic information

Technical information
  • TDR Targets ID: 1445543
  • Name: 2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4 -yl]sulfanyl]-N-phenylacetamide
  • MW: 403.472 | Formula: C23H18FN3OS
  • H donors: 1 H acceptors: 1 LogP: 4.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)CSC1=Nc2ccccc2N=C(C1)c1ccc(cc1)F
  • InChi: 1S/C23H18FN3OS/c24-17-12-10-16(11-13-17)21-14-23(27-20-9-5-4-8-19(20)26-21)29-15-22(28)25-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,25,28)
  • InChiKey: DLOJGFUKENWENO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-phenyl-acetamide
  • 2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]thio]-N-phenylacetamide
  • 2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]thio]-N-phenyl-acetamide
  • 2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-phenyl-ethanamide
  • G681-0685
  • NCGC00133112-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.012 0.1444 1
Brugia malayi Delta5 fatty acid desaturase 0.012 0.1444 0.1865
Leishmania major delta-4 fatty acid desaturase 0.012 0.1444 0.1444
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1892 0.2445
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.012 0.1444 0.3279
Mycobacterium ulcerans hypothetical protein 0.012 0.1444 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.012 0.1444 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.012 0.1444 0.1444
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4403 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0455 0.7739 1
Brugia malayi Fatty acid desaturase family protein 0.012 0.1444 0.1865
Leishmania major delta-5 fatty acid desaturase 0.012 0.1444 0.1444
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.1892 0.2445
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.012 0.1444 0.1444
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.012 0.1444 1
Brugia malayi acyl-CoA desaturase 0.0455 0.7739 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.012 0.1444 0.1444
Loa Loa (eye worm) FAT-3 protein 0.012 0.1444 0.1865
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) fatty acid desaturase 0.012 0.1444 0.1865
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.012 0.1444 0.1444
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.012 0.1444 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.012 0.1444 1
Trypanosoma cruzi fatty acid desaturase, putative 0.012 0.1444 0.1444
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.012 0.1444 0.1444
Trypanosoma cruzi fatty acid desaturase, putative 0.0576 1 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.012 0.1444 0.1444
Brugia malayi Fatty acid desaturase family protein 0.012 0.1444 0.1865
Leishmania major fatty acid desaturase, putative 0.012 0.1444 0.1444
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.012 0.1444 0.1444
Echinococcus granulosus Fatty acid desaturase type 1 0.012 0.1444 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.012 0.1444 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.012 0.1444 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0455 0.7739 0.5
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.012 0.1444 0.1444
Mycobacterium tuberculosis Probable conserved membrane protein 0.012 0.1444 0.3279
Loa Loa (eye worm) acyl-CoA desaturase 0.0455 0.7739 1
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.012 0.1444 0.1444
Loa Loa (eye worm) hypothetical protein 0.012 0.1444 0.1865
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.012 0.1444 1
Leishmania major delta-6 fatty acid desaturase 0.012 0.1444 0.1444
Mycobacterium ulcerans electron transfer protein FdxB 0.012 0.1444 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.0576 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.012 0.1444 0.3279
Trypanosoma cruzi fatty acid desaturase, putative 0.0455 0.7739 0.7739
Onchocerca volvulus 0.0576 1 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.012 0.1444 1
Loa Loa (eye worm) fatty acid desaturase 0.012 0.1444 0.1865
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.012 0.1444 0.1444
Trypanosoma cruzi fatty acid desaturase, putative 0.0455 0.7739 0.7739
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1892 0.2445
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Leishmania major delta-12 fatty acid desaturase 0.012 0.1444 0.1444
Leishmania major fatty-acid desaturase, putative 0.0576 1 1
Schistosoma mansoni fatty acid desaturase 0.012 0.1444 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.012 0.1444 0.1444
Leishmania major fatty acid desaturase, putative 0.012 0.1444 0.1444
Onchocerca volvulus 0.0576 1 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.012 0.1444 0.1444
Onchocerca volvulus 0.012 0.1444 0.1444
Mycobacterium ulcerans hypothetical protein 0.012 0.1444 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.012 0.1444 0.1444

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

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

No literature references available for this target.

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