Detailed information for compound 1390412

Basic information

Technical information
  • TDR Targets ID: 1390412
  • Name: N-cyclopentyl-2-[(2-methylphenyl)methylsulfan yl]acetamide
  • MW: 263.398 | Formula: C15H21NOS
  • H donors: 1 H acceptors: 1 LogP: 3.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCC1)CSCc1ccccc1C
  • InChi: 1S/C15H21NOS/c1-12-6-2-3-7-13(12)10-18-11-15(17)16-14-8-4-5-9-14/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,16,17)
  • InChiKey: MPWJLWUXEMAAFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopentyl-2-[(2-methylphenyl)methylthio]acetamide
  • N-cyclopentyl-2-[(2-methylbenzyl)thio]acetamide
  • N-cyclopentyl-2-[(2-methylphenyl)methylsulfanyl]ethanamide
  • ZINC00260447
  • AH-487/14756410
  • Oprea1_446789
  • MLS000533936
  • SMR000141374
  • EU-0096630

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni kinesin eg-5 0.0028 0.0577 0.0854
Mycobacterium ulcerans glutaminase 0.0273 0.6757 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.1062 0.1816
Entamoeba histolytica kinesin, putative 0.0028 0.0577 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.3631 0.3631
Loa Loa (eye worm) kinesin-like protein KLP2 0.0028 0.0577 0.0577
Treponema pallidum ATP-dependent DNA helicase 0.0005 0.00000000010314 0.5
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0478 0.043
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.1062 0.0951
Toxoplasma gondii kinesin motor domain-containing protein 0.0028 0.0577 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1024 0.1024
Schistosoma mansoni hypothetical protein 0.0102 0.2442 0.3614
Loa Loa (eye worm) hypothetical protein 0.0149 0.3631 0.3631
Schistosoma mansoni glutaminase 0.0273 0.6757 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.1062 0.1816
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1024 0.1744
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0196 0.3401
Schistosoma mansoni hypothetical protein 0.0047 0.1062 0.1571
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1024 0.1744
Loa Loa (eye worm) glutaminase 2 0.0273 0.6757 0.6757
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1024 0.1516
Loa Loa (eye worm) hypothetical protein 0.0047 0.1062 0.1062
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.1062 0.1816
Leishmania major C-8 sterol isomerase-like protein 0.0401 1 1
Schistosoma mansoni hypothetical protein 0.0047 0.1062 0.1571
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0123
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0478 0.043
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0277 0.4807
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0401 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0401 1 1
Loa Loa (eye worm) RecQ helicase 0.0024 0.0478 0.0478
Brugia malayi glutaminase DH11.1 0.0273 0.6757 0.6717
Echinococcus multilocularis GPCR, family 2 0.0047 0.1062 0.1816
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.3631 0.3552
Trichomonas vaginalis glutaminase, putative 0.0273 0.6757 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.3631 0.3552
Plasmodium vivax kinesin-5 0.0028 0.0577 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.1062 0.1816
Schistosoma mansoni hypothetical protein 0.0187 0.4591 0.6794
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0123 0.0123
Schistosoma mansoni hypothetical protein 0.0047 0.1062 0.1571
Brugia malayi Latrophilin receptor protein 2 0.0047 0.1062 0.0951
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0405 0.6212
Echinococcus granulosus kinesin family 1 0.0215 0.5295 1
Schistosoma mansoni hypothetical protein 0.0047 0.1062 0.1571
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0478 0.0688
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1024 0.1516
Loa Loa (eye worm) hypothetical protein 0.0121 0.2923 0.2923
Plasmodium falciparum kinesin-5 0.0028 0.0577 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0123 0.2126
Brugia malayi Kinesin motor domain containing protein 0.0028 0.0577 0.046
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.1062 0.1062
Echinococcus multilocularis kinesin family 1 0.0215 0.5295 1
Schistosoma mansoni DNA helicase recq1 0.001 0.0123 0.0181
Loa Loa (eye worm) hypothetical protein 0.0102 0.2442 0.2442
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1024 0.1744
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.2442 0.2348
Echinococcus granulosus GPCR family 2 0.0047 0.1062 0.1816
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0123 0.2126
Giardia lamblia Kinesin-5 0.0028 0.0577 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1024 0.1516
Loa Loa (eye worm) hypothetical protein 0.0401 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1024 0.0913
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0478 0.036
Loa Loa (eye worm) glutaminase 0.0273 0.6757 0.6757
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1024 0.1744
Echinococcus granulosus bloom syndrome protein 0.0024 0.0478 0.0688
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0196 0.0196
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0351 0.0519
Loa Loa (eye worm) hypothetical protein 0.0205 0.5049 0.5049
Schistosoma mansoni DNA helicase recq5 0.001 0.0123 0.0181

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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