Detailed information for compound 314557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.715 | Formula: C35H41F2N3O4
  • H donors: 1 H acceptors: 2 LogP: 6.71 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(OC(=O)N(CCC#Cc1ccc(cc1)OCCCCN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)O)C
  • InChi: 1S/C35H41F2N3O4/c1-27(2)44-35(41)40(42)21-4-3-7-28-8-18-33(19-9-28)43-26-6-5-20-38-22-24-39(25-23-38)34(29-10-14-31(36)15-11-29)30-12-16-32(37)17-13-30/h8-19,27,34,42H,4-6,20-26H2,1-2H3
  • InChiKey: AITHPZKEMCVCDZ-UHFFFAOYSA-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 histamine receptor H1 Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482

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
Mycobacterium tuberculosis Putative conserved ATPase 0.0793 0.5767 0.5
Loa Loa (eye worm) ATP-citrate synthase 0.0439 0.2949 0.5228
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1257 0.9457 1
Schistosoma mansoni ATP-citrate synthase 0.0394 0.2592 0.2592
Brugia malayi vesicle-fusing ATPase 0.0777 0.564 1
Schistosoma mansoni lipoxygenase 0.0142 0.059 0.059
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1257 0.9457 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.059 0.059
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0548 0.3817 0.6768
Mycobacterium ulcerans ATPase 0.0793 0.5767 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1257 0.9457 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0548 0.3817 0.3817
Toxoplasma gondii cell division protein CDC48AP 0.0793 0.5767 0.5767
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0313 0.195 0.195
Toxoplasma gondii ATP-citrate lyase, putative 0.0439 0.2949 0.2949
Giardia lamblia AAA family ATPase 0.0793 0.5767 1
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0793 0.5767 0.5767
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1257 0.9457 1
Trypanosoma brucei Valosin-containing protein 0.1257 0.9457 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1325 1 1
Entamoeba histolytica cdc48-like protein, putative 0.1257 0.9457 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1325 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1257 0.9457 0.9457
Loa Loa (eye worm) hypothetical protein 0.0777 0.564 1
Brugia malayi valosin containing protein 0.0777 0.564 1
Brugia malayi ATP-citrate synthase 0.0439 0.2949 0.5228
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0548 0.3817 0.3817
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.059 0.059
Toxoplasma gondii cell division protein CDC48CY 0.1325 1 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1325 1 0.5
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0313 0.195 0.195
Loa Loa (eye worm) vesicle-fusing ATPase 0.0777 0.564 1
Trypanosoma cruzi Valosin-containing protein, putative 0.1257 0.9457 1
Loa Loa (eye worm) VCP protein 0.0548 0.3817 0.6768
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1325 1 1
Schistosoma mansoni lipoxygenase 0.01 0.0249 0.0249

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 102 nM Inhibitory concentration against 5-lipoxygenase in human whole blood ChEMBL. 15686917
IC50 (functional) = 102 nM Inhibitory concentration against 5-lipoxygenase in human whole blood ChEMBL. 15686917
IC50 (binding) = 335 nM Inhibitory concentration against human 5-lipoxygenase ChEMBL. 15686917
IC50 (binding) = 335 nM Inhibitory concentration against human 5-lipoxygenase ChEMBL. 15686917
Ki (binding) = 9.55 nM Binding affinity for human Histamine H1 receptor in CHO K1 cells ChEMBL. 15686917
Ki (binding) = 9.55 nM Binding affinity for human Histamine H1 receptor in CHO K1 cells ChEMBL. 15686917

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.