Detailed information for compound 1312911

Basic information

Technical information
  • TDR Targets ID: 1312911
  • Name: 2-[(4-acetylphenyl)-[2-[2-[(4-fluorophenyl)am ino]-2-oxoethyl]sulfinylacetyl]amino]-N-cyclo hexyl-2-thiophen-2-ylacetamide
  • MW: 597.721 | Formula: C30H32FN3O5S2
  • H donors: 3 H acceptors: 5 LogP: 5.29 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][S+](CC(=O)N(C(c1cccs1)C(=O)NC1CCCCC1)c1ccc(cc1)C(=O)C)CC(=O)Nc1ccc(cc1)F
  • InChi: 1S/C30H32FN3O5S2/c1-20(35)21-9-15-25(16-10-21)34(28(37)19-41(39)18-27(36)32-24-13-11-22(31)12-14-24)29(26-8-5-17-40-26)30(38)33-23-6-3-2-4-7-23/h5,8-17,23,29H,2-4,6-7,18-19H2,1H3,(H,32,36)(H,33,38)
  • InChiKey: IOLOVWTZKCQJKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-acetylphenyl)-[2-[2-[(4-fluorophenyl)amino]-2-oxo-ethyl]sulfinylacetyl]amino]-N-cyclohexyl-2-(2-thienyl)acetamide
  • 2-[(4-acetylphenyl)-[2-[2-[(4-fluorophenyl)amino]-2-oxoethyl]sulfinyl-1-oxoethyl]amino]-N-cyclohexyl-2-(2-thienyl)acetamide
  • 2-[(4-acetylphenyl)-[2-[2-[(4-fluorophenyl)amino]-2-keto-ethyl]sulfinylacetyl]amino]-N-cyclohexyl-2-(2-thienyl)acetamide
  • N-cyclohexyl-2-[(4-ethanoylphenyl)-[2-[2-[(4-fluorophenyl)amino]-2-oxo-ethyl]sulfinylethanoyl]amino]-2-thiophen-2-yl-ethanamide
  • 2-((4-Acetyl-phenyl)-{2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetyl}-amino)-N-cyclohexyl-2-thiophen-2-yl-acetamide
  • MLS000566625
  • SMR000172660
  • ASN 03797143

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.3873 0.4932
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1648 0.1648
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0073 0.2246 0.2246
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.3941 0.5046
Echinococcus multilocularis zinc finger protein 0.004 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.0086 0.3044 0.4769
Brugia malayi TAR-binding protein 0.0063 0.1648 0.1197
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1648 0.2581
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.5244 0.8214
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0073 0.2246 0.2246
Schistosoma mansoni hypothetical protein 0.0069 0.2052 0.2052
Echinococcus granulosus zinc finger protein 0.004 0.03 0.03
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1648 0.1197
Loa Loa (eye worm) hypothetical protein 0.0069 0.2052 0.3215
Brugia malayi Bromodomain containing protein 0.0078 0.2527 0.2673
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0046 0.0653 0.0653
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.3873 0.3873
Loa Loa (eye worm) hypothetical protein 0.0102 0.3941 0.6173
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1648 0.2581
Loa Loa (eye worm) hypothetical protein 0.0078 0.2536 0.3972
Loa Loa (eye worm) bromodomain containing protein 0.0036 0.0073 0.0114
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.3941 0.5046
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.2052 0.1876
Loa Loa (eye worm) hypothetical protein 0.0143 0.6384 1
Loa Loa (eye worm) hypothetical protein 0.01 0.3873 0.6067
Loa Loa (eye worm) PHD-finger family protein 0.0042 0.0426 0.0667
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1648 0.1648
Echinococcus granulosus fetal alzheimer antigen falz 0.0046 0.0653 0.0653
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.3873 0.3873
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.3873 0.3873
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1648 0.1648
Schistosoma mansoni zinc finger protein 0.004 0.03 0.03
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0046 0.0653 0.0653
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0121 0.5073 0.5073
Schistosoma mansoni hypothetical protein 0.0042 0.0426 0.0426
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1648 0.1648
Loa Loa (eye worm) RNA binding protein 0.0063 0.1648 0.2581
Echinococcus granulosus tar DNA binding protein 0.0063 0.1648 0.1648
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0121 0.5073 0.5073
Brugia malayi RNA binding protein 0.0063 0.1648 0.1197
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.5244 0.8214
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.3941 0.6173
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2817 0.4413
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1648 0.1648
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1648 0.1648
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi MH2 domain containing protein 0.0124 0.5244 0.7233
Schistosoma mansoni bromodomain containing protein 0.0128 0.5499 0.5499
Onchocerca volvulus 0.01 0.3873 0.5
Brugia malayi Bromodomain containing protein 0.0152 0.6893 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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 (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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