Detailed information for compound 454183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.49 | Formula: C25H24F9N7O
  • H donors: 0 H acceptors: 4 LogP: 6.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC1CN(C(c2nnn(n2)C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2c(N1C(=O)N(C)C)ccc(c2)C(F)(F)F
  • InChi: 1S/C25H24F9N7O/c1-5-17-12-40(19-11-14(23(26,27)28)6-7-18(19)41(17)22(42)38(2)3)20(21-35-37-39(4)36-21)13-8-15(24(29,30)31)10-16(9-13)25(32,33)34/h6-11,17,20H,5,12H2,1-4H3
  • InChiKey: CFUMCIDSCGOOLR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus voltage gated potassium channel 0.0011 0.0006 0.0006
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0097 0.0166 0.0166
Echinococcus granulosus caspase 2 0.0026 0.0034 0.0034
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0026 0.0034 0.0039
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0026 0.0034 0.0266
Toxoplasma gondii kinesin motor domain-containing protein 0.0707 0.1287 1
Trypanosoma cruzi metacaspase, putative 0.0026 0.0034 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Echinococcus multilocularis kinesin family 1 0.5441 1 1
Trypanosoma brucei metacaspase MCA2 0.0026 0.0034 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0006 0.0006
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0056 0.0434
Loa Loa (eye worm) hypothetical protein 0.0033 0.0047 0.0362
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0056 0.0434
Loa Loa (eye worm) hypothetical protein 0.0026 0.0034 0.0266
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0034 0.6678
Trypanosoma cruzi metacaspase, putative 0.0026 0.0034 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.0097 0.0166 0.019
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0056 0.0056
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0006 0.0006
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0062 0.0071
Trypanosoma cruzi metacaspase 5, putative 0.0026 0.0034 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0034 0.6678
Brugia malayi Cell death protein 3 precursor 0.0026 0.0034 0.0266
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0034 0.6678
Schistosoma mansoni caspase-7 (C14 family) 0.0097 0.0166 0.019
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0034 0.6678
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0006 0.0006
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0051 1
Echinococcus granulosus caspase 0.0097 0.0166 0.0166
Entamoeba histolytica kinesin, putative 0.0707 0.1287 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0097 0.0166 0.0166
Trypanosoma cruzi metacaspase, putative 0.0026 0.0034 0.5
Echinococcus multilocularis caspase 0.0097 0.0166 0.0166
Onchocerca volvulus Cell death protein 3 homolog 0.0026 0.0034 0.5
Schistosoma mansoni hypothetical protein 0.4734 0.8699 1
Trypanosoma brucei Metacaspase-4 0.0026 0.0034 0.5
Plasmodium falciparum kinesin-5 0.0707 0.1287 1
Schistosoma mansoni kinesin eg-5 0.0707 0.1287 0.148
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0006 0.0007
Schistosoma mansoni caspase-7 (C14 family) 0.0026 0.0034 0.0039
Loa Loa (eye worm) hypothetical protein 0.0011 0.0006 0.005
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0034 0.6678
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0056 0.0056
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Brugia malayi Kinesin motor domain containing protein 0.0707 0.1287 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Plasmodium vivax kinesin-5 0.0707 0.1287 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0034 0.0266
Trypanosoma brucei metacaspase 5, putative 0.0026 0.0034 0.5
Echinococcus granulosus caspase 8 0.0026 0.0034 0.0034
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0034 0.6678
Giardia lamblia Kinesin-5 0.0707 0.1287 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0034 0.6678
Echinococcus multilocularis caspase 3 0.0071 0.0118 0.0118
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0062 0.0071
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0006 0.005
Echinococcus multilocularis caspase 8 0.0026 0.0034 0.0034
Trypanosoma cruzi metacaspase, putative 0.0026 0.0034 0.5
Echinococcus multilocularis caspase 2 0.0026 0.0034 0.0034
Trypanosoma cruzi metacaspase 5, putative 0.0026 0.0034 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0006 0.0007
Trypanosoma brucei metacaspase 0.0026 0.0034 0.5
Leishmania major metacaspase, putative 0.0026 0.0034 0.5
Echinococcus granulosus caspase 3 0.0071 0.0118 0.0118
Loa Loa (eye worm) kinesin-like protein KLP2 0.0707 0.1287 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0051 1
Trypanosoma brucei metacaspase MCA3 0.0026 0.0034 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100000 nM Inhibition of CETP in human plasma ChEMBL. 17331716
IC50 (binding) = 100000 nM Inhibition of CETP in human plasma ChEMBL. 17331716

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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