Detailed information for compound 1402268

Basic information

Technical information
  • TDR Targets ID: 1402268
  • Name: 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[di(ph enyl)methoxy]propan-2-ol
  • MW: 436.974 | Formula: C26H29ClN2O2
  • H donors: 1 H acceptors: 1 LogP: 4.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)c1cccc(c1)Cl)COC(c1ccccc1)c1ccccc1
  • InChi: 1S/C26H29ClN2O2/c27-23-12-7-13-24(18-23)29-16-14-28(15-17-29)19-25(30)20-31-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,25-26,30H,14-17,19-20H2
  • InChiKey: VRJIARCVQYLUSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(3-chlorophenyl)-1-piperazinyl]-3-[di(phenyl)methoxy]propan-2-ol
  • T5531597

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0736 0.0381
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1218 0.0881
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0369 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0369 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1388 0.1058
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0369 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0736 0.0736
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0369 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1218 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1218 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4261 0.4041
Brugia malayi hypothetical protein 0.003 0.0369 0.0369
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0369 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4261 0.4261
Loa Loa (eye worm) hypothetical protein 0.006 0.1388 0.1058
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4261 0.4041
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6707 0.1027
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1218 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1218 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1218 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1218 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0369 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1388 0.1388
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0369 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.633 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1388 0.1388
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1218 0.1218
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1218 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6707 0.1027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Hit Validation in HepG2 Cells using COP promoter. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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
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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