Detailed information for compound 1517354

Basic information

Technical information
  • TDR Targets ID: 1517354
  • Name: 2-[1-(2-methylpropyl)-4-[[5-(piperidin-1-ylme thyl)thiophen-2-yl]methyl]piperazin-2-yl]etha nol
  • MW: 379.603 | Formula: C21H37N3OS
  • H donors: 1 H acceptors: 1 LogP: 3.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(s1)CN1CCCCC1
  • InChi: 1S/C21H37N3OS/c1-18(2)14-24-12-11-23(15-19(24)8-13-25)17-21-7-6-20(26-21)16-22-9-4-3-5-10-22/h6-7,18-19,25H,3-5,8-17H2,1-2H3
  • InChiKey: QVTBXNXASSAIRN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-isobutyl-4-[[5-(1-piperidylmethyl)-2-thienyl]methyl]piperazin-2-yl]ethanol
  • 2-[1-isobutyl-4-[[5-(1-piperidylmethyl)-2-thienyl]methyl]-2-piperazinyl]ethanol
  • 2-[1-isobutyl-4-[[5-(piperidinomethyl)-2-thienyl]methyl]piperazin-2-yl]ethanol
  • MLS000735960
  • SMR000317048
  • 2-(1-isobutyl-4-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperazin-2-yl)ethanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D 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
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0201 0.0676 0.2141
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0414 0.5149 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0614 0.9358 1
Brugia malayi Trypsin family protein 0.0524 0.7466 0.7391
Echinococcus granulosus neuroendocrine convertase 2 0.0496 0.6877 0.7143
Trypanosoma cruzi hypothetical protein, conserved 0.0414 0.5149 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0201 0.0676 0.2141
Loa Loa (eye worm) proprotein convertase 2 0.0201 0.0676 0.0658
Schistosoma mansoni hypothetical protein 0.0205 0.0753 0.009
Echinococcus granulosus furin 0.0614 0.9358 1
Loa Loa (eye worm) hypothetical protein 0.0524 0.7466 0.7964
Echinococcus granulosus Mastin 0.0415 0.5187 0.5196
Onchocerca volvulus 0.0399 0.4848 0.6353
Loa Loa (eye worm) endoprotease bli-4 0.0614 0.9358 1
Echinococcus multilocularis 0.0468 0.63 0.9069
Brugia malayi endoprotease bli-4 precursor 0.0614 0.9358 0.9339
Brugia malayi Protein kinase domain containing protein 0.0414 0.5149 0.5006
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0319 0.3157 0.4
Echinococcus multilocularis tissue type plasminogen activator 0.0414 0.5149 0.7213
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0524 0.7466 0.7821
Onchocerca volvulus 0.0414 0.5149 0.6772
Loa Loa (eye worm) hypothetical protein 0.0318 0.3143 0.3313
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0201 0.0676 0.2141
Echinococcus granulosus tissue type plasminogen activator 0.0414 0.5149 0.5152
Loa Loa (eye worm) hypothetical protein 0.0414 0.5149 0.5471
Brugia malayi proprotein convertase 2 0.0496 0.6877 0.6785
Echinococcus multilocularis neuroendocrine convertase 2 0.0496 0.6877 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0415 0.5187 0.7275
Brugia malayi Kringle domain containing protein 0.0414 0.5149 0.5006
Loa Loa (eye worm) hypothetical protein 0.0614 0.9358 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0201 0.0676 0.2141
Echinococcus multilocularis geminin 0.0205 0.0753 0.0125
Leishmania major hypothetical protein, conserved 0.0414 0.5149 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0201 0.0676 0.2141
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0201 0.0676 0.2141
Echinococcus granulosus enteropeptidase 0.0415 0.5187 0.5196
Echinococcus multilocularis enteropeptidase 0.0415 0.5187 0.7275
Onchocerca volvulus 0.0524 0.7466 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0287 0.024
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0415 0.5187 0.5196
Toxoplasma gondii kringle domain-containing protein 0.0414 0.5149 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0524 0.7466 0.7821
Echinococcus multilocularis Mastin 0.0415 0.5187 0.7275
Echinococcus granulosus geminin 0.0205 0.0753 0.009
Schistosoma mansoni hypothetical protein 0.0205 0.0753 0.009
Brugia malayi celfurPC protein 0.0468 0.63 0.619
Loa Loa (eye worm) TK/ROR protein kinase 0.0414 0.5149 0.5471
Loa Loa (eye worm) hypothetical protein 0.0524 0.7466 0.7964
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0319 0.3157 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0319 0.3157 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0319 0.3157 0.2857
Plasmodium falciparum cysteine repeat modular protein 1 0.0414 0.5149 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0415 0.5187 0.5196
Schistosoma mansoni furin-1 (S08 family) 0.0327 0.3325 0.3051
Schistosoma mansoni hypothetical protein 0.0414 0.5149 0.5152

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 18.526 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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

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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