Detailed information for compound 300123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.576 | Formula: C19H29N2OS2Tc+
  • H donors: 0 H acceptors: 1 LogP: 5.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCCC[S+]1[Tc]23(=O)SC(CN3c3c(N2CC1(C)C)cccc3)(C)C
  • InChi: 1S/C19H30N2S2.O.Tc/c1-6-7-10-13-23-19(4,5)15-21-17-12-9-8-11-16(17)20-14-18(2,3)22;;/h6,8-9,11-12,22H,1,7,10,13-15H2,2-5H3;;/q-2;;+4/p-1
  • InChiKey: LUANIFZNZGOCHS-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 Pyruvate kinase, M2 isozyme 0.0038 0.186 0.186
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2502 0.2056
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.186 1
Loa Loa (eye worm) RNA binding protein 0.0073 0.4257 0.3884
Loa Loa (eye worm) hypothetical protein 0.0027 0.1053 0.0472
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.1088 0.3831
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2502 0.2502
Chlamydia trachomatis pyruvate kinase 0.0038 0.186 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.1088 0.4191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2502 0.5252
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2502 0.2016
Schistosoma mansoni pyruvate kinase 0.0038 0.186 0.3513
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.1088 0.3831
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0609 0.0365
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2502 0.2056
Echinococcus granulosus pyruvate kinase 0.0038 0.186 0.1375
Echinococcus multilocularis pyruvate kinase 0.0038 0.186 0.1375
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0038 0.186 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2502 0.5252
Echinococcus multilocularis tar DNA binding protein 0.0073 0.4257 0.3915
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.186 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.4257 0.3884
Brugia malayi AMP-binding enzyme family protein 0.0027 0.1088 0.1088
Loa Loa (eye worm) pyruvate kinase 0.0038 0.186 0.1332
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.186 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4257 1
Brugia malayi TAR-binding protein 0.0073 0.4257 0.4257
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2502 0.2056
Trypanosoma brucei pyruvate kinase 1 0.0038 0.186 0.5
Giardia lamblia Pyruvate kinase 0.0038 0.186 1
Plasmodium falciparum pyruvate kinase 0.0038 0.186 1
Echinococcus multilocularis muscleblind protein 0.0156 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4257 1
Echinococcus granulosus muscleblind protein 0.0156 1 1
Schistosoma mansoni pyruvate kinase 0.0038 0.186 0.3513
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.1088 0.3831
Loa Loa (eye worm) pyruvate kinase 0.0038 0.186 0.1332
Mycobacterium ulcerans hypothetical protein 0.0027 0.1088 0.3831
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.186 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0038 0.186 1
Echinococcus granulosus tar DNA binding protein 0.0073 0.4257 0.3915
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.186 1
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0609 0.0365
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.1088 0.3831
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0609 0.0582
Loa Loa (eye worm) pyruvate kinase 0.0038 0.186 0.1332
Toxoplasma gondii pyruvate kinase PyK1 0.0038 0.186 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.1088 0.3831
Plasmodium vivax pyruvate kinase, putative 0.0038 0.186 1
Leishmania major pyruvate kinase 0.0038 0.186 1
Loa Loa (eye worm) TAR-binding protein 0.0073 0.4257 0.3884
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2502 0.2056
Brugia malayi Pyruvate kinase, muscle isozyme 0.0038 0.186 0.186
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.1088 0.4191
Echinococcus granulosus pyruvate kinase 0.0038 0.186 0.1375
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.1088 0.3831
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.186 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.186 0.1332
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.1088 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4257 1
Mycobacterium ulcerans pyruvate kinase 0.0038 0.186 1
Leishmania major pyruvate kinase 0.0038 0.186 1
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.4257 0.4257
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.1088 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.1088 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.186 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4257 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4257 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.1088 0.1088
Loa Loa (eye worm) hypothetical protein 0.0027 0.1088 0.051
Echinococcus multilocularis pyruvate kinase 0.003 0.1298 0.078
Loa Loa (eye worm) hypothetical protein 0.0027 0.1088 0.051
Brugia malayi RNA binding protein 0.0073 0.4257 0.4257
Echinococcus multilocularis muscleblind protein 1 0.0156 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2502 0.5252
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.1088 0.3831
Loa Loa (eye worm) pyruvate kinase-PB 0.0027 0.1053 0.0472
Trypanosoma brucei pyruvate kinase 1, putative 0.0038 0.186 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.1088 0.051
Brugia malayi AMP-binding enzyme family protein 0.0027 0.1088 0.1088
Echinococcus multilocularis pyruvate kinase 0.0038 0.186 0.1375

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 2.2 Ratio of mean % dose/g of brain to that of blood in rats at 5 minutes ChEMBL. 8421292
Activity (ADMET) = 4.1 Ratio of mean % dose/g of brain to that of blood in rats at 30 minutes ChEMBL. 8421292
Uptake (ADMET) = 0.44 % Brain uptake of [99mTc] complexes was evaluated in pentobarbital-anesthetized female Sprague-Dawley rats at 5 minutes, expressed as percent dose/g ChEMBL. 8421292
Uptake (ADMET) = 0.48 % Brain uptake of [99mTc] complexes was evaluated in pentobarbital-anesthetized female Sprague-Dawley rats at 30 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.