Detailed information for compound 428364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.735 | Formula: C36H33F6N5O2S
  • H donors: 2 H acceptors: 4 LogP: 7.2 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cccnc1)Nc1scc(n1)C(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCN1CC[C@@]2([C@H](C1)C)C=Cc1c2cccc1
  • InChi: 1S/C36H33F6N5O2S/c1-22-20-47(14-11-34(22)10-8-24-5-2-3-7-29(24)34)13-9-28(30-21-50-33(45-30)46-31(48)25-6-4-12-43-19-25)32(49)44-18-23-15-26(35(37,38)39)17-27(16-23)36(40,41)42/h2-8,10,12,15-17,19,21-22,28H,9,11,13-14,18,20H2,1H3,(H,44,49)(H,45,46,48)/t22-,28?,34+/m0/s1
  • InChiKey: QWNVTHCYECOXOH-DHYFXEGDSA-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 2 Starlite/ChEMBL References
Mus musculus chemokine (C-C motif) receptor 2 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
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 2 373 aa 349 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0012 0.0024
Onchocerca volvulus 0.0048 0.0514 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.052 0.3289
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0046 0.0094
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0226 0.3306 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0686 0.0642
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.052 0.3289
Echinococcus multilocularis tumor protein p63 0.0329 0.4915 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0046 0.0293
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0046 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0024
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0686 0.6122
Echinococcus granulosus tumor protein p63 0.0329 0.4915 1
Chlamydia trachomatis peptide deformylase 0.0226 0.3306 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0046 0.0675
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0012 0.0024
Mycobacterium ulcerans peptide deformylase 0.0226 0.3306 0.3275
Leishmania major polypeptide deformylase-like protein, putative 0.0086 0.1113 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0686 0.1395
Treponema pallidum polypeptide deformylase (def) 0.0226 0.3306 1
Brugia malayi MH2 domain containing protein 0.0116 0.1581 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0046 0.0034
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0046 0.0104
Trypanosoma brucei Peptide deformylase 2 0.0086 0.1113 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0046 0.0104
Plasmodium vivax peptide deformylase, putative 0.0226 0.3306 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0686 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0046 0.0311
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0046 0.0094
Loa Loa (eye worm) hypothetical protein 0.0049 0.052 0.3289
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0046 0.0104
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0086 0.1113 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0279 0.1767
Trypanosoma brucei Polypeptide deformylase 1 0.0086 0.1113 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0226 0.3306 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0686 0.0675
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0686 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0046 0.0311
Plasmodium falciparum peptide deformylase 0.0226 0.3306 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0012 0.0076
Trypanosoma cruzi Peptide deformylase 2, putative 0.0086 0.1113 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0046 0.0311
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0024
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0012 0.0076
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0046 0.0293
Loa Loa (eye worm) hypothetical protein 0.0048 0.0514 0.3251
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0686 0.1395
Trypanosoma cruzi Peptide deformylase 2, putative 0.0086 0.1113 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0086 0.1113 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0279 0.1767
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0046 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0653 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0514 0.7494
Toxoplasma gondii hypothetical protein 0.0226 0.3306 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0024
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0024
Schistosoma mansoni hypothetical protein 0.0033 0.0279 0.4073
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0046 0.5
Brugia malayi isocitrate dehydrogenase 0.0016 0.0012 0.0076
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1581 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0686 0.0642
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1581 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0012 0.0175
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0686 0.0642
Schistosoma mansoni ap endonuclease 0.0018 0.0046 0.0675
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.052 0.3289
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0226 0.3306 0.3298
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0686 0.2046
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0046 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0046 0.0311

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Displacement of [125I]MCP1 from human CCR2 expressed in monocytes ChEMBL. 17092717
IC50 (binding) = 14 nM Displacement of [125I]MCP1 from human CCR2 expressed in monocytes ChEMBL. 17092717
IC50 (binding) = 186 nM Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes ChEMBL. 17092717
IC50 (binding) = 186 nM Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes ChEMBL. 17092717

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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