Detailed information for compound 1651550

Basic information

Technical information
  • TDR Targets ID: 1651550
  • Name: 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]pip erazin-1-yl]-1-phenylpropan-1-ol; but-2-enedi oic acid
  • MW: 582.635 | Formula: C32H36F2N2O6
  • H donors: 3 H acceptors: 5 LogP: -0.48 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCC(c1ccccc1)O.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C28H32F2N2O2.C4H4O4/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-21-20-32-18-16-31(17-19-32)15-14-27(33)22-4-2-1-3-5-22;5-3(6)1-2-4(7)8/h1-13,27-28,33H,14-21H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
  • InChiKey: QPVIISQNMLAMGQ-BTJKTKAUSA-N  

Network

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Synonyms

  • 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenyl-propan-1-ol; but-2-enedioic acid
  • 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-piperazinyl]-1-phenylpropan-1-ol; but-2-enedioic acid
  • NSC715596

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0096 0.3682 0.3627
Schistosoma mansoni hypothetical protein 0.0069 0.1954 0.2041
Echinococcus multilocularis hypothetical protein 0.0069 0.1954 0.1885
Schistosoma mansoni plexin 0.0164 0.8075 0.8727
Loa Loa (eye worm) hypothetical protein 0.0182 0.9241 0.9234
Echinococcus multilocularis plexin a4 0.0194 1 1
Loa Loa (eye worm) sema domain-containing protein 0.0069 0.1954 0.1885
Onchocerca volvulus 0.0164 0.8075 0.8727
Entamoeba histolytica protein kinase domain containing protein 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.1954 0.1885
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.9241 0.9234
Loa Loa (eye worm) hypothetical protein 0.0069 0.1954 0.1885
Loa Loa (eye worm) hypothetical protein 0.0069 0.1954 0.1885
Onchocerca volvulus 0.0182 0.9241 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.8075 0.8059
Brugia malayi Plexin repeat family protein 0.0164 0.8075 0.8059
Loa Loa (eye worm) hypothetical protein 0.0182 0.9241 0.9234
Brugia malayi Sema domain containing protein 0.0069 0.1954 0.1885
Loa Loa (eye worm) hypothetical protein 0.0069 0.1954 0.1885
Schistosoma mansoni hypothetical protein 0.0096 0.3682 0.3928
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0182 0.9241 0.9234
Loa Loa (eye worm) hypothetical protein 0.0182 0.9241 0.9234
Brugia malayi Sema domain containing protein 0.0069 0.1954 0.1885
Echinococcus multilocularis semaphorin 5B 0.0069 0.1954 0.1885
Onchocerca volvulus 0.0069 0.1954 0.2041
Loa Loa (eye worm) hypothetical protein 0.0069 0.1954 0.1885
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0.9241 0.5
Echinococcus granulosus serotonin transporter 0.0182 0.9241 0.9234
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.9241 0.9234
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 0.9241 1
Echinococcus granulosus plexin a4 0.0194 1 1
Loa Loa (eye worm) plexin A 0.0194 1 1
Brugia malayi hypothetical protein 0.0069 0.1954 0.1885
Brugia malayi hypothetical protein 0.0069 0.1954 0.1885
Echinococcus granulosus semaphorin 1A 0.0069 0.1954 0.1885
Loa Loa (eye worm) serotonin transporter b 0.0182 0.9241 0.9234
Echinococcus granulosus semaphorin 5B 0.0069 0.1954 0.1885
Schistosoma mansoni plexin 0.0096 0.3682 0.3928
Loa Loa (eye worm) hypothetical protein 0.0069 0.1954 0.1885
Schistosoma mansoni semaphorin 5-related 0.0069 0.1954 0.2041
Loa Loa (eye worm) sema domain-containing protein 0.0069 0.1954 0.1885
Echinococcus multilocularis serotonin transporter 0.0182 0.9241 0.9234
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 0.9241 1
Schistosoma mansoni hypothetical protein 0.0069 0.1954 0.2041
Entamoeba histolytica tyrosin kinase, putative 0.0038 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.473 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.988 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.954 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.888 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.873 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.82 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.817 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.799 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.78 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.762 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) 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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