Detailed information for compound 1401203

Basic information

Technical information
  • TDR Targets ID: 1401203
  • Name: N-cyclopentyl-2-(3,6-dimethylquinolin-2-yl)su lfanylacetamide
  • MW: 314.445 | Formula: C18H22N2OS
  • H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCC1)CSc1nc2ccc(cc2cc1C)C
  • InChi: 1S/C18H22N2OS/c1-12-7-8-16-14(9-12)10-13(2)18(20-16)22-11-17(21)19-15-5-3-4-6-15/h7-10,15H,3-6,11H2,1-2H3,(H,19,21)
  • InChiKey: FAKLDGNUYWGDFQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclopentyl-2-[(3,6-dimethyl-2-quinolyl)sulfanyl]acetamide
  • N-cyclopentyl-2-[(3,6-dimethyl-2-quinolyl)thio]acetamide
  • N-cyclopentyl-2-(3,6-dimethylquinolin-2-yl)sulfanyl-ethanamide
  • ASN 04459027
  • N-Cyclopentyl-2-(3,6-dimethyl-quinolin-2-ylsulfanyl)-acetamide
  • ZINC00418086
  • Oprea1_758567

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Loa Loa (eye worm) carboxylesterase 0.004 0.0692 0.0584
Echinococcus multilocularis BC026374 protein (S09 family) 0.004 0.0692 0.064
Echinococcus granulosus acetylcholinesterase 0.0235 0.4582 0.4663
Echinococcus granulosus acetylcholinesterase 0.0235 0.4582 0.4663
Echinococcus multilocularis cpg binding protein 0.0037 0.0631 0.0578
Echinococcus granulosus lamin b receptor 0.0052 0.0939 0.0896
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.121 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0692 0.5
Echinococcus multilocularis geminin 0.0205 0.3979 0.4039
Brugia malayi Carboxylesterase family protein 0.0235 0.4582 0.6331
Leishmania major C-14 sterol reductase, putative 0.0052 0.0939 0.5
Brugia malayi Carboxylesterase family protein 0.004 0.0692 0.0821
Echinococcus multilocularis acetylcholinesterase 0.0235 0.4582 0.4663
Schistosoma mansoni hypothetical protein 0.0205 0.3979 0.4083
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.9744 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.004 0.0692 0.071
Brugia malayi Carboxylesterase family protein 0.0235 0.4582 0.6331
Schistosoma mansoni BC026374 protein (S09 family) 0.004 0.0692 0.071
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Echinococcus granulosus family S9 non peptidase ue S09 family 0.004 0.0692 0.064
Loa Loa (eye worm) hypothetical protein 0.0365 0.7173 0.7141
Mycobacterium ulcerans carboxylesterase, LipT 0.004 0.0692 0.5
Onchocerca volvulus 0.004 0.0692 0.0152
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0115 0.0044
Echinococcus granulosus geminin 0.0205 0.3979 0.4039
Loa Loa (eye worm) hypothetical protein 0.0235 0.4582 0.452
Loa Loa (eye worm) acetylcholinesterase 1 0.0235 0.4582 0.452
Brugia malayi Carboxylesterase family protein 0.004 0.0692 0.0821
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0692 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0692 0.071
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Echinococcus granulosus dnaJ subfamily B 0.0494 0.9744 1
Echinococcus multilocularis acetylcholinesterase 0.0235 0.4582 0.4663
Echinococcus granulosus para nitrobenzyl esterase 0.004 0.0692 0.064
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0692 0.071
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.004 0.0692 1
Onchocerca volvulus 0.004 0.0692 0.0152
Echinococcus multilocularis carboxylesterase 5A 0.0235 0.4582 0.4663
Echinococcus multilocularis lamin b receptor 0.0052 0.0939 0.0896
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Brugia malayi hypothetical protein 0.0365 0.7173 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.4582 0.452
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1367 0.1403
Brugia malayi CXXC zinc finger family protein 0.0035 0.0592 0.068
Schistosoma mansoni Lamin B receptor (ERG24) 0.0052 0.0939 0.0963
Schistosoma mansoni cpg binding protein 0.0035 0.0592 0.0608
Brugia malayi Carboxylesterase family protein 0.004 0.0692 0.0821
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0592 0.0483
Onchocerca volvulus 0.004 0.0692 0.0152
Onchocerca volvulus 0.004 0.0692 0.0152
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.004 0.0692 0.064
Trypanosoma cruzi sterol C-24 reductase, putative 0.0052 0.0939 0.5
Trypanosoma brucei C-14 sterol reductase, putative 0.0052 0.0939 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0235 0.4582 0.4703
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Echinococcus granulosus neuroligin 0.004 0.0692 0.064
Brugia malayi Carboxylesterase family protein 0.004 0.0692 0.0821
Schistosoma mansoni acetylcholinesterase 0.004 0.0692 0.071
Mycobacterium tuberculosis Carboxylesterase LipT 0.004 0.0692 0.5
Echinococcus granulosus BC026374 protein S09 family 0.004 0.0692 0.064
Trichomonas vaginalis spcc417.12 protein, putative 0.004 0.0692 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0115 0.0044
Echinococcus granulosus cpg binding protein 0.0037 0.0631 0.0578
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0692 0.071
Trypanosoma cruzi C-14 sterol reductase, putative 0.0052 0.0939 0.5
Onchocerca volvulus 0.004 0.0692 0.0152
Trypanosoma cruzi C-14 sterol reductase, putative 0.0052 0.0939 0.5
Onchocerca volvulus 0.0365 0.7173 1
Echinococcus multilocularis neuroligin 0.004 0.0692 0.064
Loa Loa (eye worm) carboxylesterase 0.0235 0.4582 0.452
Schistosoma mansoni cpg binding protein 0.0037 0.0631 0.0648
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Echinococcus multilocularis para nitrobenzyl esterase 0.004 0.0692 0.064
Leishmania major sterol C-24 reductase, putative 0.0052 0.0939 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0073 0.0074
Schistosoma mansoni hypothetical protein 0.0494 0.9744 1
Schistosoma mansoni gliotactin 0.004 0.0692 0.071
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Loa Loa (eye worm) hypothetical protein 0.004 0.0692 0.0584
Echinococcus granulosus carboxylesterase 5A 0.0235 0.4582 0.4663
Loa Loa (eye worm) carboxylesterase 0.004 0.0692 0.0584
Trypanosoma cruzi sterol C-24 reductase, putative 0.0052 0.0939 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3979 0.4083
Schistosoma mansoni cpg binding protein 0.0037 0.0631 0.0648
Brugia malayi hypothetical protein 0.004 0.0692 0.0821

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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