Detailed information for compound 454121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 587.339 | Formula: C24H22Cl2F6N2O4
  • H donors: 0 H acceptors: 2 LogP: 7.55 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1C(CC)CN(c2c1cc(Cl)c(c2)Cl)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC
  • InChi: 1S/C24H22Cl2F6N2O4/c1-4-15-11-33(18-9-16(25)17(26)10-19(18)34(15)22(36)38-5-2)20(21(35)37-3)12-6-13(23(27,28)29)8-14(7-12)24(30,31)32/h6-10,15,20H,4-5,11H2,1-3H3
  • InChiKey: CHJRHBLGPIMIAJ-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
Brugia malayi dihydrofolate reductase family protein 0.0225 0.3363 0.4918
Toxoplasma gondii kinesin motor domain-containing protein 0.008 0.0926 0.1272
Loa Loa (eye worm) kinesin-like protein KLP2 0.008 0.0926 0.1354
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0226 0.3385 1
Chlamydia trachomatis dihydrofolate reductase 0.0225 0.3363 0.5
Schistosoma mansoni hypothetical protein 0.0537 0.8645 1
Loa Loa (eye worm) dihydrofolate reductase 0.0225 0.3363 0.4918
Giardia lamblia Kinesin-5 0.008 0.0926 0.5
Brugia malayi hypothetical protein 0.0053 0.0469 0.0686
Loa Loa (eye worm) hypothetical protein 0.043 0.6838 1
Brugia malayi hypothetical protein 0.043 0.6838 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0226 0.3385 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0112 0.146 0.3423
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0469 0.5
Mycobacterium ulcerans thymidylate synthase 0.0112 0.146 0.3193
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0226 0.3385 1
Echinococcus multilocularis thymidylate synthase 0.0112 0.146 0.1032
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0112 0.146 0.1204
Loa Loa (eye worm) runx1 0.0054 0.0482 0.0706
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0226 0.3385 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0225 0.3363 1
Echinococcus multilocularis kinesin family 1 0.0618 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0567 0.0111
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0226 0.3385 1
Loa Loa (eye worm) hypothetical protein 0.043 0.6838 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0567 0.0338
Schistosoma mansoni dihydrofolate reductase 0.0225 0.3363 0.3533
Schistosoma mansoni lozenge 0.0054 0.0482 0.0007
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0225 0.3363 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0567 0.0095
Echinococcus granulosus dihydrofolate reductase 0.0225 0.3363 0.3031
Entamoeba histolytica kinesin, putative 0.008 0.0926 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0225 0.3363 1
Loa Loa (eye worm) thymidylate synthase 0.0112 0.146 0.2135
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0567 0.0111
Schistosoma mansoni kinesin eg-5 0.008 0.0926 0.055
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0226 0.3385 1
Echinococcus multilocularis Protein lozenge 0.0054 0.0482 0.0006
Brugia malayi Kinesin motor domain containing protein 0.008 0.0926 0.1354
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0567 0.0095
Onchocerca volvulus 0.043 0.6838 1
Echinococcus multilocularis dihydrofolate reductase 0.0225 0.3363 0.3031
Brugia malayi Dihydrofolate reductase 0.0225 0.3363 0.4918
Echinococcus granulosus thymidylate synthase 0.0112 0.146 0.1032
Brugia malayi thymidylate synthase 0.0112 0.146 0.2135

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 92.5 uM Inhibition of CETP in human plasma ChEMBL. 17331716
IC50 (binding) = 92.5 uM Inhibition of CETP in human plasma ChEMBL. 17331716
IC50 (binding) = 93.4 uM Inhibition of CETP in human plasma ChEMBL. 17331716
IC50 (binding) = 93.4 uM 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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