Detailed information for compound 318146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.513 | Formula: C23H28FN7O
  • H donors: 2 H acceptors: 4 LogP: 3.07 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)c1nnnn1C)NCC1CCN(CC1)CCc1ccc(cc1)F
  • InChi: 1S/C23H28FN7O/c1-30-22(27-28-29-30)19-3-2-4-21(15-19)26-23(32)25-16-18-10-13-31(14-11-18)12-9-17-5-7-20(24)8-6-17/h2-8,15,18H,9-14,16H2,1H3,(H2,25,26,32)
  • InChiKey: HGRVCOFNGKRLBI-UHFFFAOYSA-N  


Substructure search Similarity search

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 3 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0105 1 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0105 1 0.5
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 0.5
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0105 1 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 0.5
Treponema pallidum ribonucleotide-diphosphate reductase subunit beta 0.0105 1 0.5
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (BETA CHAIN) NRDF (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R2F PROTEIN) 0.0035 0 0.5
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit beta 0.0105 1 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0105 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0105 1 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 0.5
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0105 1 0.5
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit beta 0.0035 0 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0105 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0105 1 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0105 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 1
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0105 1 0.5
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0105 1 0.5
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0105 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 350 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
IC50 (binding) = 350 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
Inhibition (functional) = 57 % Percentage inhibition of eotaxin-induced [Ca2+] release in human eosinophils was determined at 10000 nM ChEMBL. 15664858

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

1 literature reference was collected for this gene.

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