Detailed information for compound 61273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.734 | Formula: C32H38N4O4S
  • H donors: 2 H acceptors: 3 LogP: 3.69 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1[C@@H](Cc2ccccc2)S[C@@H](C1=O)CC(=O)NCc1cccc2c1cccc2)NCCCN1CCOCC1
  • InChi: 1S/C32H38N4O4S/c37-29(34-22-26-12-6-11-25-10-4-5-13-27(25)26)21-28-32(39)36(31(41-28)20-24-8-2-1-3-9-24)23-30(38)33-14-7-15-35-16-18-40-19-17-35/h1-6,8-13,28,31H,7,14-23H2,(H,33,38)(H,34,37)/t28-,31-/m1/s1
  • InChiKey: YUFUNNZREPADLF-GRKNLSHJSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0448 0.1336 0.1157
Echinococcus multilocularis sodium and chloride dependent glycine 0.0448 0.1336 0.1157
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Loa Loa (eye worm) hypothetical protein 0.2638 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0448 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Schistosoma mansoni sodium-dependent amino acid transporter 0.0448 0.1336 0.1157
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0448 0.1336 1
Loa Loa (eye worm) hypothetical protein 0.2638 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0448 0.1336 0.1157
Echinococcus granulosus sodium and chloride dependent glycine 0.0448 0.1336 0.1157
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0448 0.1336 0.1157
Loa Loa (eye worm) solute carrier family 6 member 4 0.2638 1 1
Loa Loa (eye worm) hexokinase 0.0161 0.0203 0.0203
Trypanosoma brucei hexokinase 0.0161 0.0203 0.5
Leishmania major hexokinase, putative 0.0161 0.0203 0.5
Loa Loa (eye worm) serotonin transporter b 0.2638 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Plasmodium falciparum amino acid transporter, putative 0.0448 0.1336 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0448 0.1336 0.1157
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0448 0.1336 0.1157
Trypanosoma cruzi hexokinase, putative 0.0161 0.0203 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Trypanosoma cruzi hexokinase, putative 0.0161 0.0203 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.2638 1 1
Echinococcus multilocularis serotonin transporter 0.2638 1 1
Plasmodium falciparum transporter, putative 0.0448 0.1336 1
Onchocerca volvulus 0.0448 0.1336 0.1157
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0448 0.1336 0.1157
Entamoeba histolytica hexokinase 1 0.0161 0.0203 0.5
Entamoeba histolytica hexokinase 2 0.0161 0.0203 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0448 0.1336 0.1336
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0448 0.1336 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0448 0.1336 0.1157
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0448 0.1336 0.1157
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0448 0.1336 1
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.2638 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Schistosoma mansoni sodium/chloride dependent transporter 0.0448 0.1336 0.1157
Echinococcus granulosus serotonin transporter 0.2638 1 1
Trypanosoma brucei hexokinase, putative 0.0161 0.0203 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0448 0.1336 0.5
Leishmania major hexokinase, putative 0.0161 0.0203 0.5
Plasmodium vivax amine transporter, putative 0.0448 0.1336 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0448 0.1336 0.1157
Toxoplasma gondii hypothetical protein 0.0448 0.1336 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2638 1 1
Loa Loa (eye worm) hexokinase type II 0.0161 0.0203 0.0203
Onchocerca volvulus 0.0448 0.1336 0.1157
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Plasmodium vivax hypothetical protein, conserved 0.0448 0.1336 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0448 0.1336 0.1157
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Onchocerca volvulus 0.2638 1 1
Trypanosoma brucei hexokinase 0.0161 0.0203 0.5
Onchocerca volvulus 0.0448 0.1336 0.1157
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0448 0.1336 0.1157
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Brugia malayi hypothetical protein 0.0448 0.1336 0.1157
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0448 0.1336 0.1157
Echinococcus granulosus sodium and chloride dependent glycine 0.0448 0.1336 0.1157
Loa Loa (eye worm) hypothetical protein 0.0448 0.1336 0.1336
Loa Loa (eye worm) norepinephrine transporter 0.2638 1 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Toxoplasma gondii hypothetical protein 0.0448 0.1336 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0448 0.1336 0.1157
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0448 0.1336 0.1157
Treponema pallidum sodium- and chloride- dependent transporter 0.2638 1 1
Loa Loa (eye worm) hexokinase 0.0161 0.0203 0.0203

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of [125I]-MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells ChEMBL. 15026036
IC50 (binding) > 100 uM Inhibition of [125I]-MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells ChEMBL. 15026036

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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