Detailed information for compound 61645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.509 | Formula: C27H29Cl2N3O2S
  • H donors: 1 H acceptors: 2 LogP: 5.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCN1C(=O)[C@H](S[C@@H]1c1ccc(cc1Cl)Cl)CC(=O)NCc1cccc2c1cccc2)C
  • InChi: 1S/C27H29Cl2N3O2S/c1-31(2)13-6-14-32-26(34)24(35-27(32)22-12-11-20(28)15-23(22)29)16-25(33)30-17-19-9-5-8-18-7-3-4-10-21(18)19/h3-5,7-12,15,24,27H,6,13-14,16-17H2,1-2H3,(H,30,33)/t24-,27-/m1/s1
  • InChiKey: DQBBVQXMZLHEOK-SHQCIBLASA-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 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
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.429 0.5652 0.517
Loa Loa (eye worm) hypothetical protein 0.2032 0.1762 0.1317
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.6813 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.6813 1 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.429 0.5652 0.517
Echinococcus multilocularis Dipeptidyl peptidase 9 0.3339 0.4013 0.3349
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.276 0.3016 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.3339 0.4013 1
Mycobacterium tuberculosis Probable peptidase 0.101 0 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.3339 0.4013 0.3349
Brugia malayi prolyl oligopeptidase family protein 0.3339 0.4013 0.3349
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.3339 0.4013 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.1589 0.0999 0.2489
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.3339 0.4013 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.3339 0.4013 0.3349
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.101 0 0.5
Brugia malayi hypothetical protein 0.2032 0.1762 0.0848
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.3339 0.4013 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.6813 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.101 0 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.429 0.5652 0.517
Loa Loa (eye worm) prolyl oligopeptidase 0.6813 1 1
Trypanosoma cruzi prolyl endopeptidase 0.1589 0.0999 0.2489
Loa Loa (eye worm) hypothetical protein 0.1589 0.0999 0.0513
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.101 0 0.5
Trypanosoma brucei prolyl endopeptidase 0.1589 0.0999 0.2489
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.3339 0.4013 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.6813 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 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) = 5.6 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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