Detailed information for compound 401416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1949.2 | Formula: C75H107N23O21ReS3--
  • H donors: 19 H acceptors: 22 LogP: -11.29 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C(C)C)NC(=O)C1NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](NC(=O)C(NC(=O)C(NC(=O)C2S[Re-]3(S1)([O-])SC(C(=O)N23)NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C75H111N23O20S3.O.Re/c1-42(2)60(61(77)108)91-67(114)54-18-11-23-98(54)74(118)50(16-8-9-21-76)86-69(116)72(120)92-66(113)52(33-44-35-82-47-15-7-6-14-46(44)47)88-62(109)48(17-10-22-81-75(78)79)84-64(111)51(32-43-12-4-3-5-13-43)87-65(112)53(34-45-36-80-41-83-45)89-63(110)49(19-20-56(100)101)85-68(115)73(121)93-70(117)71(119)90-55(99)37-94-24-26-95(38-57(102)103)28-30-97(40-59(106)107)31-29-96(27-25-94)39-58(104)105;;/h3-7,12-15,35-36,41-42,48-54,60,71-73,82H,8-11,16-34,37-40,76H2,1-2H3,(H24,77,78,79,80,81,83,84,85,86,87,88,89,90,91,92,93,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,119,120,121);;/q;-1;+3/p-4/t48?,49?,50?,51-,52?,53?,54?,60?,71?,72?,73?;;/m0../s1
  • InChiKey: PHXHGBSXRGQTMA-PLUDOMBVSA-J  


Substructure search Similarity search

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
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0312 0.0047 0.1478
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.249 0.3232 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0496 0.0316 0.0978
Loa Loa (eye worm) phosphatidylinositol 3 0.0496 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0496 0.0316 0.0316
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0496 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0496 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0496 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0496 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0312 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0496 0.0316 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0496 0.0316 0.0316
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0496 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0312 0.0047 0.1478
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0496 0.0316 0.0316
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0496 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0496 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0496 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0496 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0496 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.0047 0.1478
Giardia lamblia GTOR 0.0496 0.0316 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.7119 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0312 0.0047 0.1478
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0496 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0496 0.0316 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0496 0.0316 1
Leishmania major hypothetical protein, conserved 0.2585 0.3371 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.2 nM In vitro binding affinity for the melanoma receptor was determined in the murine melanoma B16/F1 cell line ChEMBL. 12086490
ID/g (functional) = 0.01 % Radioactivity uptake in the blood was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.027 % Radioactivity uptake in the pancreas was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.031 % Radioactivity uptake in the muscle was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.034 % Radioactivity uptake in the blood was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.043 % Radioactivity uptake in the pancreas was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.047 % Radioactivity uptake in the muscle was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.048 % Radioactivity uptake in the pancreas was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.06 % Radioactivity uptake in the lungs was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.065 % Radioactivity uptake in the blood was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.066 % Radioactivity uptake in the heart was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.09 % Radioactivity uptake in the spleen was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.093 % Radioactivity uptake in the muscle was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.11 % Radioactivity uptake in the lungs was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.12 % Radioactivity uptake in the heart was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.13 % Radioactivity uptake in the heart was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.14 % Radioactivity uptake in the spleen was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.16 % Radioactivity uptake in the liver was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 0.18 % Radioactivity uptake in the lungs was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.2 % Radioactivity uptake in the liver was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.22 % Radioactivity uptake in the spleen was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 0.23 % Radioactivity uptake in the liver was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 0.42 % Radioactivity uptake in the muscle was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 0.59 % Radioactivity uptake in the liver was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 0.59 % Radioactivity uptake in the spleen was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 0.62 % Radioactivity uptake in the pancreas was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 0.72 % Radioactivity uptake in the heart was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 1.57 % Radioactivity uptake in the blood was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 1.7 % Radioactivity uptake in the lungs was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 4.86 % Radioactivity uptake in the tumor was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 5.64 % Radioactivity uptake in the kidneys was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
ID/g (functional) = 8.98 % Radioactivity uptake in the kidneys was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 9.27 % Radioactivity uptake in the kidneys was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 9.46 % Radioactivity uptake in the tumor was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
ID/g (functional) = 10.36 % Radioactivity uptake in the tumor was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
ID/g (functional) = 11.45 % Radioactivity uptake in the tumor was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
ID/g (functional) = 13 % Radioactivity uptake in the kidneys was expressed as a percentage of the injected radioactive dose per gram of tissue (% ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
Uptake ratio (functional) = 0.85 Uptake Ratio of Tumor/kidneys (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
Uptake ratio (functional) = 0.88 Uptake Ratio of Tumor/kidneys (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
Uptake ratio (functional) = 1.1 Uptake Ratio of Tumor/kidneys (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
Uptake ratio (functional) = 1.3 Uptake Ratio of Tumor/kidneys (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
Uptake ratio (functional) = 6.6 Uptake Ratio of Tumor/lungs (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
Uptake ratio (functional) = 6.9 Uptake Ratio of Tumor/blood (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
Uptake ratio (functional) = 18.4 Uptake Ratio of Tumor/liver (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
Uptake ratio (functional) = 27.8 Uptake Ratio of Tumor/muscle (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 0.5 h ChEMBL. 12086490
Uptake ratio (functional) = 32.7 Uptake Ratio of Tumor/liver (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
Uptake ratio (functional) = 49.4 Uptake Ratio of Tumor/liver (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
Uptake ratio (functional) = 49.9 Uptake Ratio of Tumor/liver (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
Uptake ratio (functional) = 69.4 Uptake Ratio of Tumor/lungs (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
Uptake ratio (functional) = 100.3 Uptake Ratio of Tumor/lungs (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
Uptake ratio (functional) = 159.3 Uptake Ratio of Tumor/muscle (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
Uptake ratio (functional) = 168.6 Uptake Ratio of Tumor/lungs (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
Uptake ratio (functional) = 173.2 Uptake Ratio of Tumor/muscle (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490
Uptake ratio (functional) = 196.4 Uptake Ratio of Tumor/blood (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
Uptake ratio (functional) = 318.9 Uptake Ratio of Tumor/muscle (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 2 h ChEMBL. 12086490
Uptake ratio (functional) = 489.8 Uptake Ratio of Tumor/blood (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 4 h ChEMBL. 12086490
Uptake ratio (functional) = 601 Uptake Ratio of Tumor/blood (each in % ID/g) in B16/F1 Murine Melanoma-Bearing C57 Mice at 24 h ChEMBL. 12086490

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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