Detailed information for compound 154765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.62 | Formula: C17H29N2OS3Tc+
  • H donors: 0 H acceptors: 1 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCS[Tc]12(=O)SCC[N+]2(CCS1)Cc1ccccc1)CC
  • InChi: 1S/C11H17NS2.C6H15NS.O.Tc/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11;1-3-7(4-2)5-6-8;;/h1-5,13-14H,6-10H2;8H,3-6H2,1-2H3;;/q;;;+4/p-3
  • InChiKey: JHKOAYLDIASQKR-UHFFFAOYSA-K  

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
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0066 0.3852 0.2182
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0046 0.2137 0.0388
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3852 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3852 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0134 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0066 0.3852 0.2485
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Brugia malayi Thioredoxin reductase 0.0134 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0046 0.2137 0.0388
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 0.2485
Giardia lamblia NADH oxidase lateral transfer candidate 0.0046 0.2137 0.156
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0046 0.2137 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0045 0.2029 0.0252
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0046 0.2137 0.1234
Plasmodium vivax glutathione reductase, putative 0.0134 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0046 0.2137 0.2137
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0046 0.2137 0.0388
Plasmodium falciparum glutathione reductase 0.0134 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0066 0.3852 0.2182
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0066 0.3852 0.2485
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0046 0.2137 0.2137
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.2137 0.0388
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0066 0.3852 0.2485
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Toxoplasma gondii thioredoxin reductase 0.0134 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0066 0.3852 0.2182
Mycobacterium tuberculosis Probable oxidoreductase 0.0046 0.2137 0.2137
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3852 0.2482
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0046 0.2137 0.0388
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3852 0.2482
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3852 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0066 0.3852 0.2182
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 0.2485
Trypanosoma brucei trypanothione reductase 0.0134 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3852 0.2482
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3852 0.3146
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0066 0.3852 0.2485
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0066 0.3852 0.2485
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0066 0.3852 0.2182
Plasmodium falciparum thioredoxin reductase 0.0134 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3852 0.2482
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0066 0.3852 1
Loa Loa (eye worm) glutathione reductase 0.0134 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0046 0.2137 0.0388
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0066 0.3852 0.2485
Trichomonas vaginalis glutathione reductase, putative 0.0046 0.2137 0.1547
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0046 0.2137 0.0384
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3852 0.2182
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0046 0.2137 0.0388
Loa Loa (eye worm) thioredoxin reductase 0.0134 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0066 0.3852 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0066 0.3852 0.2182
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0046 0.2137 0.0388
Echinococcus multilocularis thioredoxin glutathione reductase 0.0134 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 1
Trichomonas vaginalis mercuric reductase, putative 0.0046 0.2137 0.1547
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0045 0.2029 0.0252
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0066 0.3852 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0046 0.2137 0.0388
Leishmania major trypanothione reductase 0.0134 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0066 0.3852 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0066 0.3852 0.2485
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0066 0.3852 0.2182
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0046 0.2137 0.2137
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 0.2485
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3852 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0066 0.3852 0.2485
Trypanosoma cruzi trypanothione reductase, putative 0.0134 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0134 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0046 0.2137 0.0384
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3852 0.2485
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0046 0.2137 0.0388
Plasmodium vivax thioredoxin reductase, putative 0.0134 1 1

Activities

Activity type Activity value Assay description Source Reference
ID/g (ADMET) = 0.13 % Biodistribution of the compound after 6 hours of postinjection in brain ChEMBL. 10893312
ID/g (ADMET) = 0.26 % Biodistribution of the compound after 6 hours of postinjection in muscle ChEMBL. 10893312
ID/g (ADMET) = 0.32 % Biodistribution of the compound after 1 hour of postinjection in brain ChEMBL. 10893312
ID/g (ADMET) = 0.57 % Biodistribution of the compound after 1 hour of postinjection in muscle ChEMBL. 10893312
ID/g (ADMET) = 0.86 % Biodistribution of the compound after 6 hours of postinjection in heart ChEMBL. 10893312
ID/g (ADMET) = 1.3 % Biodistribution of the compound after 6 hours of postinjection in blood ChEMBL. 10893312
ID/g (ADMET) = 1.39 % Biodistribution of the compound after 6 hours of postinjection in melanoma ChEMBL. 10893312
ID/g (ADMET) = 1.44 % Biodistribution of the compound after 6 hours of postinjection in spleen ChEMBL. 10893312
ID/g (ADMET) = 2.09 % Biodistribution of the compound after 1 hour of postinjection in heart ChEMBL. 10893312
ID/g (ADMET) = 2.88 % Biodistribution of the compound after 1 hour of postinjection in melanoma ChEMBL. 10893312
ID/g (ADMET) = 3.28 % Biodistribution of the compound after 1 hour of postinjection in blood ChEMBL. 10893312
ID/g (ADMET) = 5.5 % Biodistribution of the compound after 6 hours of postinjection in lungs ChEMBL. 10893312
ID/g (ADMET) = 6.04 % Biodistribution of the compound after 1 hour of postinjection in spleen ChEMBL. 10893312
ID/g (ADMET) = 7.23 % Biodistribution of the compound after 6 hours of postinjection in liver ChEMBL. 10893312
ID/g (ADMET) = 12.9 % Biodistribution of the compound after 6 hours of postinjection in kidney ChEMBL. 10893312
ID/g (ADMET) = 13.2 % Biodistribution of the compound after 1 hour of postinjection in lungs ChEMBL. 10893312
ID/g (ADMET) = 16.6 % Biodistribution of the compound after 1 hour of postinjection in liver ChEMBL. 10893312
ID/g (ADMET) = 24 % Biodistribution of the compound after 1 hour of postinjection in kidney ChEMBL. 10893312
logD (ADMET) = 0.95 pH7.4 Partition coefficient (logD7.4) ChEMBL. 10893312
logP (ADMET) = 3.6 Partition coefficient of the unprotonated free amine (logP) ChEMBL. 10893312
pKa = 9.6 aqueous ionization constant (pKa) determined by HPLC methods ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 1 hour of postinjection in melanoma/blood ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 1 hour of postinjection in melanoma/spleen ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 6 hours of postinjection in melanoma/spleen ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 1 hour of postinjection in melanoma/lungs ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 6 hours of postinjection in melanoma/lungs ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 1 hour of postinjection in melanoma/liver ChEMBL. 10893312
Ratio (ADMET) < 1 Biodistribution of the compound after 6 hours of postinjection in melanoma/liver ChEMBL. 10893312
Ratio (ADMET) = 1.1 Biodistribution of the compound after 6 hours of postinjection in melanoma/blood ChEMBL. 10893312
tR (binding) = 8.9 min RP-HPLC comparison of Rhenium complexes with analogous '3+1' mixed-ligand ChEMBL. 10893312
tR (binding) = 10 min RP-HPLC comparison of Tecnetium-99 complexes with analogous '3+1' mixed-ligand ChEMBL. 10893312

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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