Detailed information for compound 580022

Basic information

Technical information
  • TDR Targets ID: 580022
  • Name: temsirolimus
  • MW: 1030.29 | Formula: C56H87NO16
  • H donors: 4 H acceptors: 10 LogP: 5.55 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1C[C@@H](CC[C@@H]1OC(=O)C(CO)(CO)C)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C1)C)C)O)OC)C)C)C)C
  • InChi: 1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13-,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44+,45+,46+,47-,49-,50+,56-/m1/s1
  • InChiKey: CBPNZQVSJQDFBE-NJPFLHCNSA-N  


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 cruzi metacaspase 5, putative 0.0051 0.0145 0.0111
Onchocerca volvulus Cell death protein 3 homolog 0.0099 0.0385 1
Trypanosoma brucei metacaspase MCA3 0.0051 0.0145 0.0145
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 0.5
Echinococcus granulosus caspase 2 0.0099 0.0385 0.0328
Plasmodium falciparum metacaspase 1 0.0051 0.0145 0.3591
Trypanosoma brucei metacaspase 5, putative 0.0051 0.0145 0.0145
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.0104 0.007
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2014 1 1
Echinococcus granulosus caspase 3 0.0084 0.0311 0.0253
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0091 0.0343 1
Brugia malayi Probable ClpP-like protease 0.0091 0.0343 0.031
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0159 0.0126
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Trypanosoma cruzi metacaspase, putative 0.0051 0.0145 0.0111
Schistosoma mansoni integrin alpha 0.0071 0.0246 0.0188
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0159 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0159 0.0126
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2014 1 1
Plasmodium falciparum metacaspase-like protein 0.0051 0.0145 0.3591
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0044 0.0328
Schistosoma mansoni caspase-7 (C14 family) 0.0136 0.0568 0.0513
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0064 0.2387
Brugia malayi Cell death protein 3 precursor 0.0099 0.0385 0.0352
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2014 1 1
Echinococcus multilocularis caspase 0.0136 0.0568 0.0513
Trypanosoma brucei Metacaspase-4 0.0051 0.0145 0.0145
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0102 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0104 0.556
Schistosoma mansoni integrin alpha-ps 0.0037 0.0074 0.0015
Loa Loa (eye worm) hypothetical protein 0.0048 0.0127 0.0094
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Loa Loa (eye worm) hypothetical protein 0.0037 0.0074 0.004
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0749 0.3648 0.3648
Leishmania major metacaspase, putative 0.0051 0.0145 0.0111
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0059 0.0186 0.5
Schistosoma mansoni integrin alpha-ps 0.0071 0.0246 0.0188
Schistosoma mansoni caspase-3 (C14 family) 0.0136 0.0568 0.0513
Schistosoma mansoni caspase-7 (C14 family) 0.0099 0.0385 0.0328
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0159 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0749 0.3648 0.3626
Echinococcus multilocularis integrin alpha ps 0.0071 0.0246 0.0188
Loa Loa (eye worm) hypothetical protein 0.0034 0.0059 0.0025
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0034 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.005 0.1267
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2014 1 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.0104 0.007
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0091 0.0343 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0091 0.0343 0.0285
Schistosoma mansoni peptidase Clp (S14 family) 0.0091 0.0343 0.0285
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 0.5
Trypanosoma cruzi metacaspase, putative 0.0051 0.0145 0.0111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0048 0.1138
Loa Loa (eye worm) hypothetical protein 0.0034 0.0059 0.0025
Leishmania major 0.2014 1 1
Trypanosoma cruzi metacaspase, putative 0.0051 0.0145 0.0111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0104 0.556
Loa Loa (eye worm) integrin alpha pat-2 0.0071 0.0246 0.0213
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2014 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2014 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0159 0.0159
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0034 0.0059 0.0025
Plasmodium vivax hypothetical protein, conserved 0.0051 0.0145 0.3591
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0043 0.0102 0.0069
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0159 1
Toxoplasma gondii fructose-bisphospatase I 0.0749 0.3648 0.3626
Loa Loa (eye worm) hypothetical protein 0.0043 0.0102 0.0069
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0051 0.0145 0.0111
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0051 0.0145 0.0111
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0102 0.0044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.005 0.1267
Echinococcus multilocularis caspase 8 0.0051 0.0145 0.0086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.005 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0159 0.0101
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0091 0.0343 0.0285
Loa Loa (eye worm) hypothetical protein 0.0091 0.0343 0.031
Echinococcus granulosus ubiquitin specific protease 41 0.0043 0.0102 0.0044
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0159 0.0159
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0159 0.0101
Toxoplasma gondii fructose-bisphospatase II 0.2014 1 1
Trypanosoma brucei metacaspase MCA2 0.0051 0.0145 0.0145
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Echinococcus granulosus caspase 0.0136 0.0568 0.0513
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0159 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0145 0.0111
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Echinococcus multilocularis caspase 2 0.0099 0.0385 0.0328
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0051 0.0145 0.0086
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0043 0.0102 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0102 0.5462
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0145 0.8829
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.0044 0.0328
Schistosoma mansoni hypothetical protein 0.0164 0.0709 0.0654
Trypanosoma cruzi metacaspase 5, putative 0.0051 0.0145 0.0111
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0145 0.8829
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.0343 0.031
Echinococcus granulosus geminin 0.0164 0.0709 0.0654
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0159 1
Giardia lamblia GTOR 0.0054 0.0159 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 0.5
Echinococcus multilocularis geminin 0.0164 0.0709 0.0654
Echinococcus multilocularis caspase 3 0.0084 0.0311 0.0253
Echinococcus multilocularis integrin alpha ps 0.0071 0.0246 0.0188
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0104 0.556
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0102 0.0069
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0102 0.0044
Echinococcus multilocularis peptidase Clp (S14 family) 0.0059 0.0186 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0145 0.8829
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.0343 0.031
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.0089 0.0056
Echinococcus granulosus apoptotic protease activating factor 1 0.0048 0.0127 0.0068
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0102 0.0069
Plasmodium vivax metacaspase 1, putative 0.0051 0.0145 0.3591
Brugia malayi Integrin alpha pat-2 precursor 0.0071 0.0246 0.0213
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0145 0.8829
Schistosoma mansoni hypothetical protein 0.0048 0.0127 0.0068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0104 0.556
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0051 0.0145 0.0111
Echinococcus granulosus caspase 8 0.0051 0.0145 0.0086
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0043 0.0102 0.0044
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0102 0.0044
Toxoplasma gondii hypothetical protein 0.0031 0.0044 0.001
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0749 0.3648 0.3626
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0145 0.8829
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0051 0.0145 0.0111
Trypanosoma cruzi metacaspase, putative 0.0051 0.0145 0.0111
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0927 0.454 0.4507
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0043 0.0102 0.0044
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0051 0.0145 0.8829
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0159 0.0126
Echinococcus granulosus integrin alpha ps 0.0071 0.0246 0.0188
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0749 0.3648 0.3626
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0104 0.556
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2014 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0102 0.5462
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0119 0.6827
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Echinococcus multilocularis apoptotic protease activating factor 1 0.0048 0.0127 0.0068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0034 0.0018
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0159 0.0126
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0159 0.0101
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0102 0.0044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0034 0.0018
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0136 0.0568 0.0513
Trypanosoma brucei metacaspase 0.0051 0.0145 0.0145
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0136 0.0568 0.0513
Echinococcus multilocularis ubiquitin specific protease 41 0.0043 0.0102 0.0044
Loa Loa (eye worm) hypothetical protein 0.0037 0.0074 0.004
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0104 0.0104
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0034 0.0034
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.0343 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0102 0.5462
Brugia malayi hypothetical protein 0.0048 0.0127 0.0094
Schistosoma mansoni hypothetical protein 0.0164 0.0709 0.0654
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0159 0.0126
Loa Loa (eye worm) hypothetical protein 0.0099 0.0385 0.0352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.007 0.2856
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0016 0.0016
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0059 0.0186 0.4744
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.444
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0059 0.0186 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0048 0.1138
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0159 0.0126
Echinococcus granulosus peptidase Clp S14 family 0.0059 0.0186 0.0127
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0034 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0145 0.8829

Activities

No activities found for this compound.

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

No literature references available for this target.

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