Detailed information for compound 289681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.566 | Formula: C18H29N2OS2Tc+
  • H donors: 0 H acceptors: 1 LogP: 5.43 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC([S+]1C(C)(C)CN2[Tc]31(=O)SC(CN3c1c2cccc1)(C)C)C
  • InChi: 1S/C18H30N2S2.O.Tc/c1-7-14(2)22-18(5,6)13-20-16-11-9-8-10-15(16)19-12-17(3,4)21;;/h8-11,14,21H,7,12-13H2,1-6H3;;/q-2;;+4/p-1
  • InChiKey: YMWJUVKUOHRFSQ-UHFFFAOYSA-M  

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 multilocularis carboxylesterase 5A 0.0824 0.8821 0.8821
Onchocerca volvulus Huntingtin homolog 0.014 0.0891 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0139 0.0883 0.0883
Echinococcus granulosus carboxylesterase 5A 0.0824 0.8821 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0139 0.0883 0.1287
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.0883 0.1001
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Echinococcus granulosus para nitrobenzyl esterase 0.0139 0.0883 0.1001
Echinococcus granulosus neuroligin 0.0139 0.0883 0.1001
Leishmania major hypothetical protein, conserved 0.0082 0.0222 0.5
Brugia malayi Carboxylesterase family protein 0.0139 0.0883 0.0769
Onchocerca volvulus 0.0139 0.0883 0.9891
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Schistosoma mansoni neuroligin 3 (S09 family) 0.0139 0.0883 0.1001
Echinococcus granulosus acetylcholinesterase 0.0824 0.8821 1
Onchocerca volvulus Huntingtin homolog 0.014 0.0891 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0139 0.0883 1
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.0222 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0082 0.0222 0.0252
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0139 0.0883 0.1001
Mycobacterium leprae Probable lipase LipE 0.0082 0.0222 0.5
Toxoplasma gondii ABC1 family protein 0.0082 0.0222 0.5
Brugia malayi Carboxylesterase family protein 0.0824 0.8821 1
Loa Loa (eye worm) carboxylesterase 0.0824 0.8821 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.0883 0.1001
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Loa Loa (eye worm) carboxylesterase 0.0139 0.0883 0.0769
Loa Loa (eye worm) acetylcholinesterase 1 0.0824 0.8821 1
Onchocerca volvulus 0.0139 0.0883 0.9891
Loa Loa (eye worm) hypothetical protein 0.0824 0.8821 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0525 0.5357 1
Loa Loa (eye worm) hypothetical protein 0.0824 0.8821 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0139 0.0883 1
Echinococcus multilocularis acetylcholinesterase 0.0824 0.8821 0.8821
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0139 0.0883 0.1287
Schistosoma mansoni BC026374 protein (S09 family) 0.0139 0.0883 0.1001
Schistosoma mansoni acetylcholinesterase 0.0139 0.0883 0.1001
Brugia malayi Carboxylesterase family protein 0.0139 0.0883 0.0769
Echinococcus granulosus beta LACTamase domain containing family member 0.0082 0.0222 0.0252
Loa Loa (eye worm) hypothetical protein 0.014 0.0891 0.0777
Loa Loa (eye worm) hypothetical protein 0.014 0.0891 0.0777
Onchocerca volvulus 0.0139 0.0883 0.9891
Onchocerca volvulus 0.0139 0.0883 0.9891
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.0883 0.1001
Trypanosoma brucei hypothetical protein, conserved 0.0082 0.0222 0.5
Brugia malayi Carboxylesterase family protein 0.0139 0.0883 0.0769
Loa Loa (eye worm) carboxylesterase 0.0139 0.0883 0.0769
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0139 0.0883 0.0883
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0824 0.8821 1
Brugia malayi hypothetical protein 0.014 0.0891 0.0777
Trichomonas vaginalis spcc417.12 protein, putative 0.0139 0.0883 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0139 0.0883 0.0883
Echinococcus granulosus BC026374 protein S09 family 0.0139 0.0883 0.1001
Mycobacterium leprae conserved hypothetical protein 0.0082 0.0222 0.5
Plasmodium vivax hypothetical protein, conserved 0.0082 0.0222 0.5
Brugia malayi Carboxylesterase family protein 0.0139 0.0883 0.0769
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0139 0.0883 0.1287
Loa Loa (eye worm) hypothetical protein 0.0139 0.0883 0.0769
Echinococcus multilocularis beta LACTamase domain containing family member 0.0082 0.0222 0.0222
Brugia malayi Carboxylesterase family protein 0.0824 0.8821 1
Echinococcus multilocularis acetylcholinesterase 0.0824 0.8821 0.8821
Brugia malayi hypothetical protein 0.0139 0.0883 0.0769
Echinococcus multilocularis neuroligin 0.0139 0.0883 0.0883
Echinococcus granulosus acetylcholinesterase 0.0824 0.8821 1
Onchocerca volvulus 0.0139 0.0883 0.9891
Schistosoma mansoni gliotactin 0.0139 0.0883 0.1001
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0082 0.0222 0.0252
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.0222 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 2.8 Ratio of mean % dose/g of brain to that of blood in rats at 5 minutes ChEMBL. 8421292
Activity (ADMET) = 3.7 Ratio of mean % dose/g of brain to that of blood in rats at 30 minutes ChEMBL. 8421292
Uptake (ADMET) = 0.57 % Brain uptake of [99mTc] complexes was evaluated in pentobarbital-anesthetized female Sprague-Dawley rats at 30 minutes, expressed as percent dose/g ChEMBL. 8421292
Uptake (ADMET) = 0.64 % Brain uptake of [99mTc] complexes was evaluated in pentobarbital-anesthetized female Sprague-Dawley rats at 5 minutes, expressed as percent dose/g ChEMBL. 8421292

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.

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