Detailed information for compound 455700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.606 | Formula: C26H30N4O3S
  • H donors: 1 H acceptors: 4 LogP: 3.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)cccc2)NC1CCN(CC1)Cc1cccnc1
  • InChi: 1S/C26H30N4O3S/c31-26(28-23-11-15-29(16-12-23)19-20-5-3-13-27-18-20)25-8-4-14-30(25)34(32,33)24-10-9-21-6-1-2-7-22(21)17-24/h1-3,5-7,9-10,13,17-18,23,25H,4,8,11-12,14-16,19H2,(H,28,31)/t25-/m0/s1
  • InChiKey: RCZJRHNCCYAUQL-VWLOTQADSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 4 Starlite/ChEMBL 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 chemokine (C-C motif) receptor 4 360 aa 316 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei cytochrome P450, putative 0.0049 0.0271 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0049 0.0271 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1911 0.2737
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0381 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0233 0.5648 1
Leishmania major cytochrome p450-like protein 0.0049 0.0271 0.5
Onchocerca volvulus 0.0149 0.3193 0.3431
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0128 0.2579 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1911 0.2737
Onchocerca volvulus Matrilysin homolog 0.0233 0.5648 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0049 0.0271 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0049 0.0271 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0049 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0128 0.2579 0.3853
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0049 0.0271 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0049 0.0271 0.5
Loa Loa (eye worm) matrixin family protein 0.0233 0.5648 0.8976
Toxoplasma gondii cytochrome p450 superfamily protein 0.0049 0.0271 0.5
Leishmania major cytochrome p450-like protein 0.0049 0.0271 0.5
Loa Loa (eye worm) matrixin family protein 0.0254 0.6262 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1911 0.2737
Echinococcus multilocularis 0.0049 0.0271 0.0271
Brugia malayi ADAM-TS Spacer 1 family protein 0.0095 0.1615 0.2243
Loa Loa (eye worm) matrix metalloproteinase 0.0105 0.1911 0.2737
Mycobacterium leprae PROBABLE HYDROLASE 0.0128 0.2579 1
Brugia malayi Matrixin family protein 0.0254 0.6262 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0128 0.2579 0.3853
Trypanosoma cruzi cytochrome P450, putative 0.0049 0.0271 0.5
Brugia malayi Matrixin family protein 0.0105 0.1911 0.2737
Schistosoma mansoni hypothetical protein 0.0149 0.3193 0.5209
Schistosoma mansoni cytochrome P450 0.0049 0.0271 0.0442
Brugia malayi Matrixin family protein 0.0105 0.1911 0.2737
Leishmania major cytochrome p450-like protein 0.0049 0.0271 0.5
Brugia malayi Matrixin family protein 0.0105 0.1911 0.2737
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0105 0.1911 0.3117
Brugia malayi Matrixin family protein 0.0105 0.1911 0.2737
Trypanosoma cruzi cytochrome P450, putative 0.0049 0.0271 0.5
Mycobacterium ulcerans hydrolase 0.0128 0.2579 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0249 0.613 1
Brugia malayi Hemopexin family protein 0.0149 0.3193 0.4878
Schistosoma mansoni hypothetical protein 0.0049 0.0271 0.0442
Loa Loa (eye worm) hypothetical protein 0.0095 0.1615 0.2243

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10 uM Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay ChEMBL. 17395464
Ki (binding) > 10 uM Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay ChEMBL. 17395464

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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