Detailed information for compound 454118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.943 | Formula: C20H25ClN2OS
  • H donors: 0 H acceptors: 0 LogP: 5.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)SCCCN1CCN(CC1)c1cccc(c1)Cl
  • InChi: 1S/C20H25ClN2OS/c1-24-19-6-8-20(9-7-19)25-15-3-10-22-11-13-23(14-12-22)18-5-2-4-17(21)16-18/h2,4-9,16H,3,10-15H2,1H3
  • InChiKey: UBIALMAXCJGUNU-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 dihydrofolate reductase 0.0211 0.1765 0.168
Entamoeba histolytica kinesin, putative 0.0138 0.107 0.5
Brugia malayi Sodium:solute symporter family protein 0.0038 0.0102 0.0244
Chlamydia trachomatis dihydrofolate reductase 0.0211 0.1765 0.5
Mycobacterium ulcerans thymidylate synthase 0.0105 0.0747 0.2822
Brugia malayi GH02984p 0.0038 0.0102 0.0244
Loa Loa (eye worm) kinesin-like protein KLP2 0.0138 0.107 0.2556
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0212 0.1777 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0102 0.0244
Echinococcus multilocularis thymidylate synthase 0.0105 0.0747 0.0652
Echinococcus multilocularis Protein lozenge 0.0058 0.0295 0.0195
Brugia malayi thymidylate synthase 0.0105 0.0747 0.1785
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0212 0.1777 1
Onchocerca volvulus 0.0105 0.0747 0.1579
Brugia malayi hypothetical protein 0.005 0.0218 0.052
Brugia malayi dihydrofolate reductase family protein 0.0211 0.1765 0.4215
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0347 0.1464
Loa Loa (eye worm) dihydrofolate reductase 0.0211 0.1765 0.4215
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0212 0.1777 1
Brugia malayi Kinesin motor domain containing protein 0.0138 0.107 0.2556
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0058 0.0292 0.0192
Schistosoma mansoni lozenge 0.0058 0.0295 0.0226
Giardia lamblia Kinesin-5 0.0138 0.107 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0212 0.1777 0.5
Loa Loa (eye worm) runx1 0.0058 0.0295 0.0706
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0347 0.0837
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0211 0.1765 1
Schistosoma mansoni lipoxygenase 0.0058 0.0292 0.0222
Loa Loa (eye worm) thymidylate synthase 0.0105 0.0747 0.1785
Loa Loa (eye worm) hypothetical protein 0.0462 0.4188 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0347 0.0248
Loa Loa (eye worm) hypothetical protein 0.0462 0.4188 1
Schistosoma mansoni kinesin eg-5 0.0138 0.107 0.1131
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0105 0.0747 0.3423
Loa Loa (eye worm) hypothetical protein 0.0038 0.0102 0.0244
Brugia malayi Dihydrofolate reductase 0.0211 0.1765 0.4215
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0347 0.0286
Toxoplasma gondii kinesin motor domain-containing protein 0.0138 0.107 0.5781
Echinococcus multilocularis dihydrofolate reductase 0.0211 0.1765 0.168
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0058 0.0292 0.0192
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0105 0.0747 0.0753
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0347 0.0248
Echinococcus multilocularis kinesin family 1 0.1066 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0212 0.1777 1
Schistosoma mansoni hypothetical protein 0.0927 0.8667 1
Onchocerca volvulus 0.0462 0.4188 1
Brugia malayi hypothetical protein 0.0462 0.4188 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0211 0.1765 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0347 0.0286
Echinococcus granulosus thymidylate synthase 0.0105 0.0747 0.0652
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0218 0.5
Schistosoma mansoni dihydrofolate reductase 0.0211 0.1765 0.1942
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0211 0.1765 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0212 0.1777 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 42.62 % Hypotensive activity in anaesthetized cat assessed as blood pressure fall at 2 umol/kg, iv ChEMBL. 17234413

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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