Detailed information for compound 378112

Basic information

Technical information
  • TDR Targets ID: 378112
  • Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-eth yl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl ]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30 -tetrakis(2-methylpropyl)-9,24-di(propan-2-yl )-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undeca zabicyclo[31.4.0]heptatriacontane-2,5,8,11,14 ,17,20,23,26,29,32,36-dodecone
  • MW: 1258.63 | Formula: C64H111N11O14
  • H donors: 4 H acceptors: 13 LogP: 7.04 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)COC(=O)C2)C)O)C
  • InChi: 1S/C64H111N11O14/c1-24-26-27-41(15)54(78)53-57(81)66-43(25-2)59(83)68(17)32-49(76)69(18)44(28-35(3)4)56(80)67-51(39(11)12)63(87)70(19)45(29-36(5)6)55(79)65-42(16)58(82)75-33-50(77)89-34-48(75)62(86)72(21)46(30-37(7)8)60(84)71(20)47(31-38(9)10)61(85)73(22)52(40(13)14)64(88)74(53)23/h24,26,35-48,51-54,78H,25,27-34H2,1-23H3,(H,65,79)(H,66,81)(H,67,80)/b26-24+/t41-,42+,43+,44+,45+,46+,47+,48-,51+,52+,53+,54-/m1/s1
  • InChiKey: HHEYUNKLXXHSIX-LLYUJRLRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,12,27,30-tetraisobutyl-9,24-diisopropyl-3,7,13,16,22,25,28,31-octamethyl-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32,36-dodecone
  • (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-6,12,27,30-tetraisobutyl-9,24-diisopropyl-3,7,13,16,22,25,28,31-octamethyl-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32,36-dodecone
  • (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32,36-dodecone
  • (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,12,27,30-tetraisobutyl-9,24-diisopropyl-3,7,13,16,22,25,28,31-octamethyl-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32,36-hexaquinone

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 tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.028 0.1405
Entamoeba histolytica malate dehydrogenase, putative 0.0127 0.075 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1287 0.9357 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.028 0.1405
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.028 0.3197
Onchocerca volvulus 0.0034 0.0059 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0309 0.2104 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0436 0.5456
Schistosoma mansoni malate dehydrogenase 0.0127 0.075 0.0695
Brugia malayi lactate dehydrogenase. 0.0053 0.0203 0.2085
Echinococcus multilocularis lactate dehydrogenase a 0.0053 0.0203 0.0145
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Echinococcus multilocularis lactate dehydrogenase a 0.0053 0.0203 0.0145
Schistosoma mansoni malate dehydrogenase 0.0127 0.075 0.0695
Echinococcus granulosus malate dehydrogenase 0.0053 0.0203 0.0145
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1287 0.9357 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0081 0.0021
Echinococcus granulosus L lactate dehydrogenase B chain 0.0053 0.0203 0.0145
Onchocerca volvulus 0.0034 0.0059 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0127 0.075 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0127 0.075 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.028 0.1405
Onchocerca volvulus 0.0034 0.0059 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.0127 0.075 0.0695
Loa Loa (eye worm) malate dehydrogenase 0.0053 0.0203 0.2085
Leishmania major cytosolic malate dehydrogenase 0.0127 0.075 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0053 0.0203 0.0145
Onchocerca volvulus 0.0034 0.0059 0.5
Onchocerca volvulus 0.0034 0.0059 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.028 0.0222
Onchocerca volvulus 0.0034 0.0059 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.028 0.1405
Echinococcus granulosus lactate dehydrogenase a 0.0053 0.0203 0.0145
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0127 0.075 0.0695
Echinococcus granulosus expressed protein 0.0382 0.2644 0.26
Schistosoma mansoni hypothetical protein 0.0085 0.0436 0.0379
Trichomonas vaginalis malate dehydrogenase, putative 0.01 0.0547 0.7288
Onchocerca volvulus 0.0034 0.0059 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0081 0.0021
Loa Loa (eye worm) apoptosis regulator protein 0.0085 0.0436 0.5456
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0127 0.075 1
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1287 0.9357 1
Onchocerca volvulus 0.0034 0.0059 0.5
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0085 0.0436 0.0379
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.0203 0.2712
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0085 0.0436 0.0379
Onchocerca volvulus 0.0034 0.0059 0.5
Loa Loa (eye worm) malate dehydrogenase 0.0127 0.075 1
Schistosoma mansoni apoptosis regulator bax 0.0085 0.0436 0.0379
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.028 0.1405
Schistosoma mansoni malate dehydrogenase 0.0053 0.0203 0.0145
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Schistosoma mansoni L-lactate dehydrogenase 0.0053 0.0203 0.0145
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1287 0.9357 1
Onchocerca volvulus 0.0034 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0203 0.2085
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0127 0.075 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Onchocerca volvulus 0.0034 0.0059 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0127 0.075 1
Echinococcus multilocularis malate dehydrogenase 0.0053 0.0203 0.0145
Trypanosoma brucei cytosolic malate dehydrogenase 0.0127 0.075 1
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1287 0.9357 1
Onchocerca volvulus 0.0034 0.0059 0.5
Echinococcus multilocularis lactate dehydrogenase protein 0.0053 0.0203 0.0145
Schistosoma mansoni hypothetical protein 0.0085 0.0436 0.0379
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0085 0.0436 0.0379
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0053 0.0203 0.2085
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1287 0.9357 1
Echinococcus multilocularis microtubule associated protein 2 0.1373 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Echinococcus granulosus lactate dehydrogenase a 0.0053 0.0203 0.0145
Echinococcus multilocularis expressed protein 0.0382 0.2644 0.26
Echinococcus granulosus cytosolic malate dehydrogenase 0.0127 0.075 0.0695
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0085 0.0436 0.0379
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1287 0.9357 1
Echinococcus multilocularis malate dehydrogenase 0.0053 0.0203 0.0145
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0085 0.0436 0.5456
Echinococcus granulosus lactate dehydrogenase protein 0.0053 0.0203 0.0145
Echinococcus granulosus malate dehydrogenase 0.0053 0.0203 0.0145
Schistosoma mansoni microtubule-associated protein tau 0.1373 1 1
Schistosoma mansoni malate dehydrogenase 0.0053 0.0203 0.0145
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.028 0.3197
Onchocerca volvulus 0.0034 0.0059 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0127 0.075 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0127 0.075 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.1287 0.9357 1
Onchocerca volvulus 0.0034 0.0059 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0053 0.0203 0.0145
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0127 0.075 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Onchocerca volvulus 0.0034 0.0059 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0053 0.0203 0.0145
Onchocerca volvulus 0.0034 0.0059 0.5
Onchocerca volvulus 0.0034 0.0059 0.5
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0127 0.075 0.0695
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0085 0.0436 0.0379
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0034 0.0059 0.5
Giardia lamblia Malate dehydrogenase 0.0127 0.075 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0034 0.0059 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0127 0.075 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.028 0.0222
Schistosoma mansoni hypothetical protein 0.0085 0.0436 0.0379
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.028 0.0222

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.024 ug ml-1 In vitro inhibition of interleukin-2 (IL-2) production induced by stimulating lymphocytes derived from mouse spleens with the mitogen canavalin A ChEMBL. 7783117
IC50 (functional) = 0.024 ug ml-1 In vitro inhibition of interleukin-2 (IL-2) production induced by stimulating lymphocytes derived from mouse spleens with the mitogen canavalin A ChEMBL. 7783117
IC50 (functional) = 0.167 ug ml-1 In vitro efficacy to suppress lymphocyte proliferation as measured by the incorporation of a labeled precursor ([3H]- thymidine) into DNA in Mixed Lymphocyte reaction (MLR). ChEMBL. 7783117
IC50 (functional) = 0.167 ug ml-1 In vitro efficacy to suppress lymphocyte proliferation as measured by the incorporation of a labeled precursor ([3H]- thymidine) into DNA in Mixed Lymphocyte reaction (MLR). ChEMBL. 7783117

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 7783117

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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