Detailed information for compound 1726664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.606 | Formula: C27H29FN4O5S
  • H donors: 3 H acceptors: 5 LogP: 3.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc2c1c(nn2Cc1cccc(c1)CNC(=O)C(O)(C)C)NS(=O)(=O)c1ccc(c(c1)F)C
  • InChi: 1S/C27H29FN4O5S/c1-17-11-12-20(14-21(17)28)38(35,36)31-25-24-22(9-6-10-23(24)37-4)32(30-25)16-19-8-5-7-18(13-19)15-29-26(33)27(2,3)34/h5-14,34H,15-16H2,1-4H3,(H,29,33)(H,30,31)
  • InChiKey: ZHUACRFGHOXTJG-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 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
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.043 0.043
Schistosoma mansoni hypothetical protein 0.0031 0.043 0.0537
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0614 0.0767
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.6442 0.8052
Loa Loa (eye worm) hypothetical protein 0.0037 0.0614 0.0767
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.646 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0614 0.5
Schistosoma mansoni glutaminase 0.0293 0.8 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0614 0.0614
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0614 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0614 0.0767
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0614 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0098 0.2376 0.297
Mycobacterium leprae Probable lipase LipE 0.0037 0.0614 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.043 0.043
Mycobacterium ulcerans glutaminase 0.0293 0.8 1
Leishmania major hypothetical protein, conserved 0.0037 0.0614 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0614 0.0767
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0614 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.043 0.0537
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.2376 0.297
Loa Loa (eye worm) hypothetical protein 0.0037 0.0614 0.0767
Brugia malayi beta-lactamase family protein 0.0037 0.0614 0.0767
Loa Loa (eye worm) hypothetical protein 0.0037 0.0614 0.0767
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.2376 0.297
Schistosoma mansoni hypothetical protein 0.0135 0.343 0.4288
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0614 0.0767
Loa Loa (eye worm) beta-lactamase 0.0037 0.0614 0.0767
Loa Loa (eye worm) glutaminase 0.0293 0.8 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.043 0.043
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.043 0.0537
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0135 0.343 0.343
Trichomonas vaginalis glutaminase, putative 0.0293 0.8 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.043 0.0537
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1475 0.1844
Brugia malayi MH2 domain containing protein 0.0239 0.6442 0.8052
Loa Loa (eye worm) hypothetical protein 0.0037 0.0614 0.0767
Schistosoma mansoni thyroid hormone receptor 0.0146 0.3743 0.4679
Schistosoma mansoni hypothetical protein 0.0067 0.1475 0.1844
Onchocerca volvulus 0.0053 0.1062 1
Echinococcus granulosus GPCR family 2 0.0031 0.043 0.043
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.6442 0.8052
Loa Loa (eye worm) glutaminase 2 0.0293 0.8 1
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0614 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.043 0.0537
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.043 0.043
Schistosoma mansoni thyroid hormone receptor 0.0146 0.3743 0.4679
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0135 0.343 0.343
Loa Loa (eye worm) hypothetical protein 0.0067 0.1475 0.1844
Brugia malayi beta-lactamase family protein 0.0037 0.0614 0.0767
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0614 0.0767
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0614 0.0614
Brugia malayi Latrophilin receptor protein 2 0.0031 0.043 0.0537
Schistosoma mansoni hypothetical protein 0.0031 0.043 0.0537
Schistosoma mansoni hypothetical protein 0.0031 0.043 0.0537
Loa Loa (eye worm) hypothetical protein 0.0053 0.1062 0.1327
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.1062 0.1327
Toxoplasma gondii ABC1 family protein 0.0037 0.0614 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.2376 0.297
Brugia malayi glutaminase DH11.1 0.0293 0.8 1
Brugia malayi beta-lactamase 0.0037 0.0614 0.0767
Loa Loa (eye worm) hypothetical protein 0.0037 0.0614 0.0767
Echinococcus multilocularis thyroid hormone receptor alpha 0.0146 0.3743 0.3743

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.8 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay ChEMBL. 23409871
Kd (binding) = 5.9 Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis ChEMBL. 23409871

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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