Detailed information for compound 1655001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.658 | Formula: C31H36F3N7O2
  • H donors: 2 H acceptors: 6 LogP: 2.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CC[C@@H](C1)N[C@@H]1CC[C@](CC1)(O)c1ccc(cn1)c1ncccn1)C1CCN(CC1)c1cccc(n1)C(F)(F)F
  • InChi: 1S/C31H36F3N7O2/c32-31(33,34)26-3-1-4-27(39-26)40-16-9-21(10-17-40)29(42)41-18-11-24(20-41)38-23-7-12-30(43,13-8-23)25-6-5-22(19-37-25)28-35-14-2-15-36-28/h1-6,14-15,19,21,23-24,38,43H,7-13,16-18,20H2/t23-,24-,30-/m0/s1
  • InChiKey: ZJHJRHOLIVTDGJ-JYUFKMNQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
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
Echinococcus multilocularis rho GTPase activating protein 20 0.0046 0.0289 0.1456
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0258 0.1301
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.1898 0.9562
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0258 0.1301
Onchocerca volvulus 0.0147 0.1905 0.9596
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0046 0.0289 0.1456
Loa Loa (eye worm) hypothetical protein 0.0146 0.1898 0.9562
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0375 0.5586 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0152 0.1985 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0158 0.2091 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0258 0.1236
Echinococcus granulosus g protein coupled receptor 0.0147 0.1905 0.9112
Loa Loa (eye worm) DNA topoisomerase III 0.0046 0.0289 0.1456
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.1898 0.9562
Brugia malayi DNA topoisomerase III beta-1 0.0046 0.0289 0.1456
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0046 0.0289 0.1382
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0046 0.0289 0.0438
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0224 0.3142 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0046 0.0289 0.1456
Plasmodium falciparum DNA gyrase subunit B 0.065 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0152 0.1985 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0146 0.1898 0.9562
Loa Loa (eye worm) hypothetical protein 0.0039 0.0164 0.0825
Toxoplasma gondii DNA topoisomerase 2, putative 0.0152 0.1985 0.3554
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0152 0.1985 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0324 0.1633
Chlamydia trachomatis DNA topoisomerase I 0.0046 0.0289 0.0289
Echinococcus granulosus sodium and chloride dependent glycine 0.0146 0.1898 0.908
Mycobacterium ulcerans DNA gyrase subunit B 0.065 1 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0146 0.1898 0.908
Plasmodium falciparum DNA topoisomerase 3, putative 0.0046 0.0289 0.0289
Trichomonas vaginalis DNA topoisomerase II, putative 0.0152 0.1985 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1238 0.6234
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0375 0.5586 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0046 0.0289 0.1456
Brugia malayi Probable DNA topoisomerase II 0.0152 0.1985 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1238 0.6234
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0046 0.0289 0.0438
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0152 0.1985 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0152 0.1985 1
Trypanosoma brucei DNA topoisomerase ii 0.0375 0.5586 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0105 0.1238 0.1791
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0146 0.1898 0.9562
Entamoeba histolytica DNA topoisomerase II, putative 0.0152 0.1985 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0046 0.0289 0.1456
Trypanosoma cruzi DNA topoisomerase II, putative 0.0105 0.1238 0.1791
Brugia malayi GRF zinc finger family protein 0.0046 0.0289 0.1456
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0046 0.0289 0.0517
Echinococcus multilocularis g protein coupled receptor 0.0147 0.1905 0.9596
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0324 0.1633
Chlamydia trachomatis DNA gyrase subunit B 0.0426 0.6399 0.6399
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0152 0.1985 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0105 0.1238 0.1791
Plasmodium falciparum DNA topoisomerase 2 0.0152 0.1985 0.1985
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0152 0.1985 0.9496
Plasmodium vivax DNA topoisomerase II, putative 0.0152 0.1985 0.1985
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0375 0.5586 1
Schistosoma mansoni DNA topoisomerase II 0.0152 0.1985 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0105 0.1238 0.1791
Plasmodium vivax DNA topoisomerase 3, putative 0.0046 0.0289 0.0289
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.065 1 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0046 0.0289 0.1382
Plasmodium vivax DNA gyrase subunit B, putative 0.065 1 1
Brugia malayi DNA topoisomerase III 0.0046 0.0289 0.1456
Leishmania major mitochondrial DNA topoisomerase II 0.0375 0.5586 1
Giardia lamblia DNA topoisomerase II 0.0131 0.1657 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0258 0.1301
Loa Loa (eye worm) hypothetical protein 0.0146 0.1898 0.9562
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0152 0.1985 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.065 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.1905 0.9596
Onchocerca volvulus 0.0046 0.0289 0.1456
Toxoplasma gondii DNA topoisomerase family protein 0.0046 0.0289 0.0517
Echinococcus multilocularis sodium and chloride dependent glycine 0.0146 0.1898 0.9562
Treponema pallidum DNA topoisomerase I (topA) 0.0046 0.0289 0.0289
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.065 1 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0146 0.1898 0.9562
Leishmania major DNA topoisomerase ii 0.0105 0.1238 0.1791

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 nM Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting ChEMBL. 24900280
IC50 (functional) = 8.8 nM Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy ChEMBL. 24900280
IC50 (functional) = 88 nM Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry ChEMBL. 24900280
IC50 (binding) = 10 uM Displacement of [3H]dofetilide from human ERG ChEMBL. 24900280

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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