Detailed information for compound 106887
Basic information
Technical information
- Name: Unnamed compound
- MW: 776.946 | Formula: C36H66N6O6Tc++++++
-
H donors: 0
H acceptors: 0
LogP: 2.32
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: COC(C[N+]#C[Tc](C#[N+]CC(OC)(C)C)(C#[N+]CC(OC)(C)C)(C#[N+]CC(OC)(C)C)(C#[N+]CC(OC)(C)C)C#[N+]CC(OC)(C)C)(C)C
- InChi: 1S/6C6H11NO.Tc/c6*1-6(2,8-4)5-7-3;/h6*5H2,1-2,4H3;/q6*+1;
- InChiKey: VLGRPTKFJZLLLY-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 |
|---|---|---|---|---|
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0041 | 0.0044 | 0.0263 |
| Echinococcus multilocularis | serine:threonine protein kinase 38 | 0.0041 | 0.0044 | 0.0263 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Echinococcus granulosus | protein kinase c epsilon type | 0.0071 | 0.0761 | 0.4508 |
| Echinococcus multilocularis | Ribosomal protein S6 kinase beta 2 | 0.0041 | 0.0044 | 0.0263 |
| Entamoeba histolytica | protein kinase, putative | 0.0041 | 0.0044 | 0.5 |
| Loa Loa (eye worm) | AGC/RSK/P70 protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Echinococcus granulosus | Protein kinase C brain isozyme | 0.011 | 0.1689 | 1 |
| Echinococcus granulosus | protein kinase c iota type | 0.007 | 0.0732 | 0.4333 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0071 | 0.0761 | 0.4359 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Echinococcus multilocularis | serine threonine protein kinase | 0.0081 | 0.1001 | 0.5931 |
| Entamoeba histolytica | protein kinase, putative | 0.0041 | 0.0044 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Echinococcus granulosus | ribosomal protein s6 kinase beta 1 | 0.0041 | 0.0044 | 0.0263 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.011 | 0.1689 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0447 | 0.9715 | 0.9715 |
| Loa Loa (eye worm) | AGC/DMPK/GEK protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Loa Loa (eye worm) | AGC/AKT protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Loa Loa (eye worm) | AGC/RSK/MSK protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0041 | 0.0044 | 0.0263 |
| Loa Loa (eye worm) | AGC/PKN protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Entamoeba histolytica | protein kinase, putative | 0.0041 | 0.0044 | 0.5 |
| Echinococcus multilocularis | Protein kinase C, brain isozyme | 0.011 | 0.1689 | 1 |
| Trypanosoma brucei | rac serine-threonine kinase, putative | 0.0041 | 0.0044 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0418 | 0.9028 | 0.9028 |
| Echinococcus multilocularis | protein kinase c epsilon type | 0.0071 | 0.0761 | 0.4508 |
| Brugia malayi | Protein kinase c protein 2 | 0.007 | 0.0738 | 0.9672 |
| Echinococcus multilocularis | protein kinase c iota type | 0.007 | 0.0732 | 0.4333 |
| Echinococcus granulosus | ribosomal protein S6 kinase alpha 3 | 0.0041 | 0.0044 | 0.0263 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Echinococcus multilocularis | ribosomal protein S6 kinase alpha 3 | 0.0041 | 0.0044 | 0.0263 |
| Loa Loa (eye worm) | hypothetical protein | 0.0068 | 0.0687 | 0.0687 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Loa Loa (eye worm) | AGC/PKC/ALPHA protein kinase | 0.0041 | 0.005 | 0.005 |
| Entamoeba histolytica | protein kinase, putative | 0.0041 | 0.0044 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.011 | 0.1689 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Loa Loa (eye worm) | AGC/PKC/ETA protein kinase | 0.0071 | 0.0761 | 0.0761 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Echinococcus multilocularis | ribosomal protein s6 kinase beta 1 | 0.0041 | 0.0044 | 0.0263 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0041 | 0.0044 | 1 |
| Brugia malayi | protein kinase C II. | 0.0071 | 0.0761 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0418 | 0.9028 | 0.9028 |
| Echinococcus granulosus | protein kinase C gamma type | 0.0081 | 0.1001 | 0.5931 |
| Schistosoma mansoni | atypical protein kinase C | 0.007 | 0.0732 | 0.4179 |
| Loa Loa (eye worm) | AGC/RSK/RSK protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Echinococcus granulosus | serine:threonine protein kinase N2 | 0.0041 | 0.0044 | 0.0263 |
| Loa Loa (eye worm) | hypothetical protein | 0.0418 | 0.9028 | 0.9028 |
| Echinococcus granulosus | Ribosomal protein S6 kinase beta 2 | 0.0041 | 0.0044 | 0.0263 |
| Toxoplasma gondii | AGC kinase | 0.0041 | 0.0044 | 0.5 |
| Loa Loa (eye worm) | AGC/NDR protein kinase | 0.0041 | 0.0044 | 0.0044 |
| Echinococcus granulosus | NDR protein kinase | 0.0041 | 0.0044 | 0.0263 |
| Onchocerca volvulus | 0.0418 | 0.9028 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Biodistribution ratio (ADMET) | = 0.24 | Ratio of biodistributions in Athymic mice bearing human Tumor (KB) xenografts in Tumor (T) and Muscle (M) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 0.43 | Ratio of biodistributions in Athymic mice bearing human Tumor (LS174T) xenografts in Tumor (T) and Muscle (M) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 0.9 | Ratio of biodistributions in Athymic mice bearing human Tumor (TE671) xenografts in Tumor (T) and Muscle (M) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 3.8 | Ratio of biodistributions in Athymic mice bearing human Tumor (KB) xenografts in Tumor (T) and blood (B) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 4 | Ratio of biodistributions in Athymic mice bearing human Tumor (LS174T) xenografts in Tumor (T) and blood (B) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 4.5 | Ratio of biodistributions in Athymic mice bearing human Tumor (KB) xenografts in Heart (H) and Lung (L) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 8.5 | Ratio of biodistributions in Athymic mice bearing human Tumor (TE671) xenografts in Tumor (T) and blood (B) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 12 | Ratio of biodistributions in Athymic mice bearing human Tumor (LS174T) xenografts in Heart (H) and Lung (L) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 12 | Ratio of biodistributions in Athymic mice bearing human Tumor (TE671) xenografts in Heart (H) and Lung (L) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 46 | Ratio of biodistributions in Athymic mice bearing human Tumor (LS174T) xenografts in Heart (H) and Blood (B) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 46 | Ratio of biodistributions in Athymic mice bearing human Tumor (TE671) xenografts in Heart (H) and Blood (B) | ChEMBL. | 9622552 |
| Biodistribution ratio (ADMET) | = 48 | Ratio of biodistributions in Athymic mice bearing human Tumor (KB) xenografts in Heart (H) and Blood (B) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.13 % | Biodistribution in athymic mice bearing Human Tumor (LS174T) Xenografts 1 hour after injection in Blood (B) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.13 % | Biodistribution in athymic mice bearing Human Tumor (TE671) Xenografts 1 hour after injection in Blood (B) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.17 % | Biodistribution in athymic mice bearing Human Tumor (KB) Xenografts 1 hour after injection in Blood (B) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.5 % | Biodistribution in athymic mice bearing Human Tumor (LS174T) Xenografts 1 hour after injection in Lung (L) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.5 % | Biodistribution in athymic mice bearing Human Tumor (TE671) Xenografts 1 hour after injection in Lung (L) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.52 % | Biodistribution in athymic mice bearing Human Tumor (LS174T) Xenografts 1 hour after injection in Tumor (T) cells | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 0.65 % | Biodistribution in athymic mice bearing Human Tumor (KB) Xenografts 1 hour after injection in Tumor (T) cells | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 1.1 % | Biodistribution in athymic mice bearing Human Tumor (TE671) Xenografts 1 hour after injection in Tumor (T) cells | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 1.22 % | Biodistribution in athymic mice bearing Human Tumor (LS174T) Xenografts 1 hour after injection in Muscle (M) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 1.22 % | Biodistribution in athymic mice bearing Human Tumor (TE671) Xenografts 1 hour after injection in Muscle (M) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 1.82 % | Biodistribution in athymic mice bearing Human Tumor (KB) Xenografts 1 hour after injection in Lung (L) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 2.74 % | Biodistribution in athymic mice bearing Human Tumor (KB) Xenografts 1 hour after injection in Muscle (M) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 6 % | Biodistribution in athymic mice bearing Human Tumor (LS174T) Xenografts 1 hour after injection in Heart (H) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 6 % | Biodistribution in athymic mice bearing Human Tumor (TE671) Xenografts 1 hour after injection in Heart (H) | ChEMBL. | 9622552 |
| Dose/g (ADMET) | = 8.13 % | Biodistribution in athymic mice bearing Human Tumor (KB) Xenografts 1 hour after injection in Heart (H) | ChEMBL. | 9622552 |
| ID/organ (ADMET) | = 0.05 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Brain | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 0.16 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Adrenal | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 0.33 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Blood | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 0.6 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Spleen | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 0.71 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Lungs | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 0.73 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Fat | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 2.36 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Heart | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 3.95 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Skin | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 6.26 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Kidney | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 10.8 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Liver | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 11 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Bone | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 18.5 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Muscles | ChEMBL. | 7636856 |
| ID/organ (ADMET) | = 30.3 % | Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in GI | ChEMBL. | 7636856 |
| Net accumulation (functional) | = 70.4 | Net accumulation of the [99mTc]-Isonitrile complex was measured in V79 cell lines in the presense of Verapamil. | ChEMBL. | 7636856 |
| Net accumulation (functional) | = 102 | Net accumulation of the [99mTc]-Isonitrile complex was measured in 77A cell lines in the presense of Verapamil. | ChEMBL. | 7636856 |
| Ratio (functional) | = 0.7 | Ratio of bioavailability in rat blood and rat brain. | ChEMBL. | 7636856 |
| Ratio (functional) | = 120 | Ratio of bioavailability in rat heart and rat blood. | ChEMBL. | 7636856 |
| Ratio (functional) | = 158 | Ratio of bioavailability in rat adrenal and rat blood. | ChEMBL. | 7636856 |
| Verapamil index (functional) | = 3.91 | Verapamil index represents the ratio of net uptake in the presense of verapamil over control in V79 cell lines. | ChEMBL. | 7636856 |
| Verapamil index (functional) | = 32.9 | Verapamil index represents the ratio of net uptake in the presense of verapamil over control in 77A cell lines. | ChEMBL. | 7636856 |
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.
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
- ChEMBL: 203446
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.