Detailed information for compound 1220875

Basic information

Technical information
  • TDR Targets ID: 1220875
  • Name: 2,2-dichloro-N-[6-(2-cyanoethyl)-1-cyclohexen yl]-N-(phenylmethyl)acetamide
  • MW: 351.27 | Formula: C18H20Cl2N2O
  • H donors: 0 H acceptors: 2 LogP: 4.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCC1CCCC=C1N(C(=O)C(Cl)Cl)Cc1ccccc1
  • InChi: 1S/C18H20Cl2N2O/c19-17(20)18(23)22(13-14-7-2-1-3-8-14)16-11-5-4-9-15(16)10-6-12-21/h1-3,7-8,11,15,17H,4-6,9-10,13H2
  • InChiKey: BMUVJZGNCCIHSL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(benzyl)-2,2-dichloro-N-[6-(2-cyanoethyl)-1-cyclohexenyl]acetamide
  • 2,2-dichloro-N-[6-(2-cyanoethyl)-1-cyclohexenyl]-N-(phenylmethyl)ethanamide
  • MLS001049296
  • N-Benzyl-2,2-dichloro-N-[6-(2-cyano-ethyl)-cyclohex-1-enyl]-acetamide
  • STOCK1S-54506
  • SMR000427669

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.2411 0.4425
Brugia malayi TAR-binding protein 0.0142 0.3554 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 0.2411 0.6724
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0066 0.0185
Schistosoma mansoni hypothetical protein 0.0038 0.0554 0.092
Giardia lamblia DINP protein human, muc B family 0.0022 0.0066 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0306 0.0242
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0927 0.0867
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 0.3554 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3554 0.658
Loa Loa (eye worm) hypothetical protein 0.003 0.0306 0.0688
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.3373 0.9482
Echinococcus granulosus geminin 0.0205 0.5366 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0554 0.1558
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1068 0.3005
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0927 0.0867
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3554 0.658
Loa Loa (eye worm) hypothetical protein 0.0038 0.0554 0.1399
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4439 0.4402
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0306 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0066 0.5
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0927 0.0867
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.2411 0.4425
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4439 0.4402
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.2411 0.4425
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3554 0.658
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.2411 0.4425
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.2411 0.4425
Mycobacterium ulcerans hypothetical protein 0.0192 0.5004 1
Brugia malayi hypothetical protein 0.003 0.0306 0.0861
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3554 0.658
Schistosoma mansoni hypothetical protein 0.0205 0.5366 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0066 0.5
Brugia malayi RNA binding protein 0.0142 0.3554 1
Brugia malayi MH2 domain containing protein 0.0136 0.3373 0.9491
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0306 0.0242
Loa Loa (eye worm) TAR-binding protein 0.0142 0.3554 1
Schistosoma mansoni hypothetical protein 0.0205 0.5366 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1068 0.2873
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0066 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.3373 0.9482
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.2411 0.4425
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.2411 0.4425
Loa Loa (eye worm) RNA binding protein 0.0142 0.3554 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0103 0.2411 0.6785
Echinococcus multilocularis tar DNA binding protein 0.0142 0.3554 0.658
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1068 0.3005
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4439 0.4402
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0306 0.0242
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3554 0.658
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0306 0.5
Echinococcus granulosus tar DNA binding protein 0.0142 0.3554 0.658
Toxoplasma gondii hypothetical protein 0.0059 0.1145 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0927 0.0867
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0306 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0066 0.0185
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.1252 0.1194
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1068 0.2873
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.5004 1
Brugia malayi RNA recognition motif domain containing protein 0.0142 0.3554 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0306 0.0242
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Echinococcus multilocularis geminin 0.0205 0.5366 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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

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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