Detailed information for compound 1446656

Basic information

Technical information
  • TDR Targets ID: 1446656
  • Name: N-[(4-chlorophenyl)methyl]-1-(1-cyclopentylte trazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen -2-ylmethanamine
  • MW: 458.019 | Formula: C23H28ClN5OS
  • H donors: 0 H acceptors: 3 LogP: 4.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN(C(c1nnnn1C1CCCC1)c1cccs1)CC1CCCO1
  • InChi: 1S/C23H28ClN5OS/c24-18-11-9-17(10-12-18)15-28(16-20-7-3-13-30-20)22(21-8-4-14-31-21)23-25-26-27-29(23)19-5-1-2-6-19/h4,8-12,14,19-20,22H,1-3,5-7,13,15-16H2
  • InChiKey: GMKOTCDQUJTHJW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)-1-(2-thienyl)methanamine
  • N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyl-5-tetrazolyl)-N-(2-tetrahydrofuranylmethyl)-1-(2-thienyl)methanamine
  • (4-chlorobenzyl)-[(1-cyclopentyltetrazol-5-yl)-(2-thienyl)methyl]-(tetrahydrofurfuryl)amine
  • N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-yl-methanamine
  • (4-Chloro-benzyl)-[(1-cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-(tetrahydro-furan-2-ylmethyl)-amine
  • ASN 05094506
  • MLS000523525
  • SMR000122598

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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 multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0636 1 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0636 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0262 0.3519 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0262 0.3519 0.3519
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0636 1 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0636 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0262 0.3519 0.1244
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0636 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0636 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0636 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0636 1 1
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0296 0.4123 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0636 1 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.27 0.27
Onchocerca volvulus 0.0286 0.3944 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0262 0.3519 0.1244
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3936 0.1877
Onchocerca volvulus 0.0262 0.3519 0.8923
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3343 0.0881
Brugia malayi hypothetical protein 0.0286 0.3936 0.3936
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.866 0.8205
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0262 0.3519 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0636 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0636 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0636 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.866 0.8205
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0636 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.934 0.9109
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0598 0.934 0.9109
Schistosoma mansoni hypothetical protein 0.0205 0.2534 0.2534
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0262 0.3519 0.1244
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0636 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.3936 0.1693
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0262 0.3519 0.1122
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0636 1 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.866 0.8205
Schistosoma mansoni hypothetical protein 0.0205 0.2534 0.2534
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0262 0.3519 0.1244
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0636 1 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.3343 0.3343
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3936 0.1877
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.866 0.8205
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0262 0.3519 0.1244
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3944 0.1818
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0262 0.3519 0.1244

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 6.56 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) 0.0828 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (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) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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) = 31.6228 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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) 32.6294 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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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