Detailed information for compound 507418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.583 | Formula: C29H34F6N2O2
  • H donors: 2 H acceptors: 2 LogP: 6.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1cccc(c1)C1CCN(CC1)[C@@H]1CC[C@](C1)(C(C)C)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C29H34F6N2O2/c1-18(2)27(26(39)36-17-19-12-22(28(30,31)32)15-23(13-19)29(33,34)35)9-6-24(16-27)37-10-7-20(8-11-37)21-4-3-5-25(38)14-21/h3-5,12-15,18,20,24,38H,6-11,16-17H2,1-2H3,(H,36,39)/t24-,27+/m1/s1
  • InChiKey: LCQVKIHGMHPFIJ-SQHAQQRYSA-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 2 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 japonicum Potassium voltage-gated channel subfamily H member 2, 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
Trichomonas vaginalis voltage and ligand gated potassium channel, 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 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
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

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
Trichomonas vaginalis DNA polymerase eta, putative 0.0182 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0093 0.4436 0.3528
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0093 0.4436 1
Trypanosoma brucei unspecified product 0.0064 0.2631 0.2304
Trypanosoma cruzi DNA polymerase kappa, putative 0.0182 1 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0051 0.1805 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0093 0.4436 0.7627
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Echinococcus multilocularis dna polymerase eta 0.0093 0.4436 0.3528
Trypanosoma cruzi DNA polymerase eta, putative 0.0093 0.4436 0.4189
Mycobacterium ulcerans DNA polymerase IV 0.0182 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0093 0.4436 0.6865
Mycobacterium ulcerans DNA polymerase IV 0.0182 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0115 0.5816 0.5631
Trypanosoma brucei DNA polymerase IV, putative 0.0182 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0093 0.4436 0.6614
Trypanosoma brucei unspecified product 0.016 0.862 0.8558
Loa Loa (eye worm) hypothetical protein 0.0118 0.5989 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0182 1 1
Schistosoma mansoni DNA polymerase eta 0.0093 0.4436 1
Trypanosoma brucei DNA polymerase eta, putative 0.0093 0.4436 0.4189
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Giardia lamblia DINP protein human, muc B family 0.0115 0.5816 1
Trypanosoma brucei DNA polymerase IV, putative 0.0182 1 1
Leishmania major DNA polymerase kappa, putative 0.0115 0.5816 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0182 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Plasmodium falciparum DNA repair protein REV1, putative 0.0029 0.0425 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Leishmania major DNA polymerase eta, putative 0.0093 0.4436 0.744
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0182 1 1
Plasmodium vivax DNA repair protein REV1, putative 0.0029 0.0425 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.4011 0.3745
Trypanosoma brucei DNA polymerase kappa, putative 0.0118 0.5989 0.5811
Echinococcus granulosus dna polymerase eta 0.0093 0.4436 0.3528
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.4011 0.3745
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1658 0.3075
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0093 0.4436 0.6614
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Echinococcus multilocularis dna polymerase kappa 0.0182 1 1
Trypanosoma brucei unspecified product 0.0064 0.2631 0.2304
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.4011 0.3745
Entamoeba histolytica deoxycytidyl transferase, putative 0.0093 0.4436 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0182 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0093 0.4436 1
Brugia malayi polk-prov protein 0.0118 0.5989 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1402 0.0742
Trypanosoma brucei DNA polymerase kappa, putative 0.0182 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1658 0.3075
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0093 0.4436 0.3528
Loa Loa (eye worm) hypothetical protein 0.0093 0.4436 0.6865
Trypanosoma brucei DNA polymerase kappa, putative 0.0118 0.5989 0.5811
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0115 0.5816 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0115 0.5816 1
Trypanosoma brucei DNA polymerase IV, putative 0.016 0.862 0.8558

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Displacement of [125I]MCP1 from CCR2 receptor in human monocytes ChEMBL. 18164199
IC50 (binding) = 6 nM Displacement of [125I]MCP1 from CCR2 receptor in human monocytes ChEMBL. 18164199
IC50 (binding) = 11 nM Selectivity for human CCR2 over human ERG ChEMBL. 18164199
IC50 (binding) = 67 nM Displacement of [33S]MK499 from human ERG expressed in HEK cells ChEMBL. 18164199
IC50 (binding) = 67 nM Displacement of [33S]MK499 from human ERG expressed in HEK cells ChEMBL. 18164199

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.