Detailed information for compound 1452643

Basic information

Technical information
  • TDR Targets ID: 1452643
  • Name: N-[(4-fluorophenyl)methyl]-2-[1-[2-(4-methylp iperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl acetamide
  • MW: 453.572 | Formula: C25H28FN3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)SCC(=O)NCc1ccc(cc1)F
  • InChi: 1S/C25H28FN3O2S/c1-18-10-12-28(13-11-18)25(31)16-29-15-23(21-4-2-3-5-22(21)29)32-17-24(30)27-14-19-6-8-20(26)9-7-19/h2-9,15,18H,10-14,16-17H2,1H3,(H,27,30)
  • InChiKey: CWWQJLCPCSZHRQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-fluorophenyl)methyl]-2-[1-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]indol-3-yl]sulfanyl-acetamide
  • N-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-3-indolyl]thio]acetamide
  • N-(4-fluorobenzyl)-2-[[1-[2-keto-2-(4-methyl-1-piperidyl)ethyl]indol-3-yl]thio]acetamide
  • N-[(4-fluorophenyl)methyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-ethyl]indol-3-yl]sulfanyl-ethanamide
  • E587-0542
  • NCGC00123121-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 Ataxin 2, N terminal,domain containing protein 0.0163 0.055 0.2602
Echinococcus granulosus Fatty acid desaturase type 1 0.0211 0.0812 0.4071
Trypanosoma cruzi fatty acid desaturase, putative 0.1924 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1713 0.8866 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0211 0.0812 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0163 0.055 0.2602
Trypanosoma cruzi PAB1-binding protein , putative 0.0363 0.1624 0.0884
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0211 0.0812 0.4071
Schistosoma mansoni hypothetical protein 0.0163 0.055 0.6391
Brugia malayi Delta5 fatty acid desaturase 0.0211 0.0812 0.0915
Onchocerca volvulus 0.1924 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0211 0.0812 0.4071
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0211 0.0812 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0211 0.0812 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.0087 0.0099
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0211 0.0812 0.4071
Onchocerca volvulus 0.1924 1 1
Brugia malayi hypothetical protein 0.0234 0.0934 0.1053
Loa Loa (eye worm) FAT-3 protein 0.0211 0.0812 0.0915
Mycobacterium ulcerans hypothetical protein 0.0211 0.0812 0.5
Brugia malayi Fatty acid desaturase family protein 0.0211 0.0812 0.0915
Schistosoma mansoni fatty acid desaturase 0.0211 0.0812 1
Trypanosoma brucei fatty acid desaturase, putative 0.1924 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1713 0.8866 0.8765
Leishmania major fatty-acid desaturase, putative 0.1924 1 1
Plasmodium falciparum stearoyl-CoA desaturase 0.1713 0.8866 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1713 0.8866 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.1624 0.1832
Echinococcus multilocularis tumor protein p63 0.0408 0.1866 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0087 0.0099
Leishmania major hypothetical protein, conserved 0.0363 0.1624 0.0884
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0211 0.0812 0.5
Brugia malayi Fatty acid desaturase family protein 0.0211 0.0812 0.0915
Trypanosoma brucei PAB1-binding protein , putative 0.0363 0.1624 0.0884
Mycobacterium tuberculosis Probable conserved membrane protein 0.0211 0.0812 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0087 0.0099
Brugia malayi acyl-CoA desaturase 0.1713 0.8866 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0211 0.0812 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0211 0.0812 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0363 0.1624 1
Brugia malayi RNA binding protein 0.0076 0.0087 0.0099
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0211 0.0812 0.4071
Echinococcus granulosus tumor protein p63 0.0408 0.1866 1
Loa Loa (eye worm) fatty acid desaturase 0.0211 0.0812 0.0915
Brugia malayi TAR-binding protein 0.0076 0.0087 0.0099
Brugia malayi hypothetical protein 0.0363 0.1624 0.1832
Loa Loa (eye worm) fatty acid desaturase 0.0211 0.0812 0.0915
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0211 0.0812 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0087 0.0099
Loa Loa (eye worm) hypothetical protein 0.0211 0.0812 0.0915
Trypanosoma cruzi fatty acid desaturase, putative 0.1713 0.8866 0.8765
Mycobacterium ulcerans hypothetical protein 0.0211 0.0812 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0363 0.1624 0.0884

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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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