Detailed information for compound 347370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.377 | Formula: C21H26Cl2N6O
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)CNc1ccnc(n1)N1CCN(CC1)C(=O)[C@@H]1CCCCN1
  • InChi: 1S/C21H26Cl2N6O/c22-16-5-4-15(17(23)13-16)14-26-19-6-8-25-21(27-19)29-11-9-28(10-12-29)20(30)18-3-1-2-7-24-18/h4-6,8,13,18,24H,1-3,7,9-12,14H2,(H,25,26,27)/t18-/m0/s1
  • InChiKey: SDCCQLHNQKMWFL-SFHVURJKSA-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
Toxoplasma gondii hypothetical protein 0.1853 0.4575 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.101 0.2384 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1853 0.4575 0.4478
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1183 0.2834 0.5
Echinococcus multilocularis carbonic anhydrase 0.1853 0.4575 0.4478
Onchocerca volvulus 0.0093 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1853 0.4575 0.4478
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.394 1 1
Schistosoma mansoni N-myristoyltransferase 0.1011 0.2387 0.2296
Schistosoma mansoni carbonic anhydrase-related 0.1853 0.4575 0.451
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1853 0.4575 0.4478
Echinococcus multilocularis geminin 0.0175 0.0213 0.0038
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0512 0.1089 0.3555
Plasmodium falciparum carbonic anhydrase 0.1853 0.4575 1
Echinococcus granulosus carbonic anhydrase 0.1853 0.4575 0.4478
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1853 0.4575 0.4478
Echinococcus granulosus carbonic anhydrase II 0.394 1 1
Schistosoma mansoni hypothetical protein 0.0175 0.0213 0.0096
Mycobacterium ulcerans carbonic anhydrase 0.1522 0.3714 1
Brugia malayi N-myristoyltransferase 2 0.1011 0.2387 0.2251
Schistosoma mansoni carbonic anhydrase-related 0.1853 0.4575 0.451
Loa Loa (eye worm) hypothetical protein 0.2481 0.6206 0.6138
Echinococcus granulosus geminin 0.0175 0.0213 0.0038
Leishmania major carbonic anhydrase-like protein 0.394 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.394 1 1
Echinococcus multilocularis carbonic anhydrase II 0.394 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.394 1 1
Echinococcus granulosus carbonic anhydrase 0.1853 0.4575 0.4478
Loa Loa (eye worm) N-myristoyltransferase 2 0.1011 0.2387 0.2251
Echinococcus multilocularis carbonic anhydrase 0.1853 0.4575 0.4478
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0672 0.1505 0.5623
Schistosoma mansoni carbonic anhydrase-related 0.1853 0.4575 0.451
Trypanosoma brucei carbonic anhydrase-like protein 0.394 1 1
Schistosoma mansoni carbonic anhydrase 0.1853 0.4575 0.451
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.394 1 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.1011 0.2387 0.4045
Echinococcus multilocularis carbonic anhydrase 0.1853 0.4575 0.4478
Giardia lamblia CDC72 0.1011 0.2387 0.5
Schistosoma mansoni carbonic anhydrase 0.1183 0.2834 0.2749
Loa Loa (eye worm) hypothetical protein 0.1853 0.4575 0.4478
Trichomonas vaginalis conserved hypothetical protein 0.1522 0.3714 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.394 1 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.1011 0.2387 0.2251
Entamoeba histolytica carbonic anhydrase, putative 0.1183 0.2834 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.394 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1853 0.4575 0.4478
Schistosoma mansoni hypothetical protein 0.0175 0.0213 0.0096
Trichomonas vaginalis conserved hypothetical protein 0.1522 0.3714 1
Loa Loa (eye worm) hypothetical protein 0.1853 0.4575 0.4478
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1853 0.4575 0.4478
Echinococcus granulosus carbonic anhydrase 0.1853 0.4575 0.4478
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.1011 0.2387 0.5
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.1011 0.2387 0.2251
Schistosoma mansoni hypothetical protein 0.1853 0.4575 0.451
Leishmania major carbonic anhydrase family protein, putative 0.1183 0.2834 0.0588
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.394 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells ChEMBL. 16236499
IC50 (binding) = 1 uM Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells ChEMBL. 16236499

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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