Detailed information for compound 1637901

Basic information

Technical information
  • TDR Targets ID: 1637901
  • Name: [(3R,5R,6R,7R,8E,10R,11R,12Z,14E)-10-carbamoy loxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,2 0,22-trioxo-21-(prop-2-enylamino)-17-azabicyc lo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-y l] 3-dimethylaminopropanoate
  • MW: 684.819 | Formula: C36H52N4O9
  • H donors: 3 H acceptors: 5 LogP: 3.19 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@H](OC(=O)CCN(C)C)[C@H](C)/C=C(\C)/[C@H]([C@@H](/C=C\C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N
  • InChi: 1S/C36H52N4O9/c1-10-15-38-31-25-17-21(2)18-29(47-9)34(48-30(42)14-16-40(6)7)24(5)19-23(4)33(49-36(37)45)28(46-8)13-11-12-22(3)35(44)39-26(32(25)43)20-27(31)41/h10-13,19-21,24,28-29,33-34,38H,1,14-18H2,2-9H3,(H2,37,45)(H,39,44)/b13-11-,22-12+,23-19+/t21-,24-,28-,29-,33-,34-/m1/s1
  • InChiKey: MDNLBBFRTQRGJV-RBRQQGSXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(3R,5R,6R,7R,8E,10R,11R,12Z,14E)-21-(allylamino)-10-carbamoyloxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] 3-dimethylaminopropanoate
  • 3-dimethylaminopropanoic acid [(3R,5R,6R,7R,8E,10R,11R,12Z,14E)-21-(allylamino)-10-carbamoyloxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] ester
  • 3-dimethylaminopropionic acid [(3R,5R,6R,7R,8E,10R,11R,12Z,14E)-21-(allylamino)-10-carbamoyloxy-16,20,22-triketo-5,11-dimethoxy-3,7,9,15-tetramethyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] ester
  • [(3R,5R,6R,7R,8E,10R,11R,12Z,14E)-10-aminocarbonyloxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] 3-dimethylaminopropanoate

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
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0051 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0193 0.0193
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0028 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.0308 0.0308
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0051 0.0251
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0193 0.0193
Brugia malayi TAR-binding protein 0.0065 0.0193 0.0193
Echinococcus granulosus muscleblind protein 0.0314 0.1102 0.1102
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Loa Loa (eye worm) hypothetical protein 0.004 0.0103 0.0103
Loa Loa (eye worm) hypothetical protein 0.0026 0.0051 0.0051
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0131 0.135
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.0308 0.0308
Loa Loa (eye worm) hypothetical protein 0.0314 0.1102 0.1102
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0216 0.2224
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0273 0.095 0.095
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0103 0.1056
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0028 1
Echinococcus granulosus chromobox protein 1 0.0071 0.0216 0.0216
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0051 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.006 0.062
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0216 0.2224
Loa Loa (eye worm) glutaminase 0.0279 0.0972 0.0972
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.0308 0.0308
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.2757 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0051 0.1664
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0114 0.1169
Loa Loa (eye worm) hypothetical protein 0.0019 0.0028 0.0028
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.2485 0.9007 0.9007
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0193 0.0193
Echinococcus multilocularis muscleblind protein 1 0.0314 0.1102 0.1102
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.0308 0.0308
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0193 0.0193
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0114 0.0114
Loa Loa (eye worm) hypothetical protein 0.0031 0.0071 0.0071
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.2757 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.2757 1 1
Loa Loa (eye worm) glutaminase 2 0.0279 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.2757 1 1
Echinococcus granulosus lysosomal protective protein 0.2757 1 1
Echinococcus multilocularis lysosomal protective protein 0.2757 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0051 0.0251
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.2757 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.2757 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.0308 0.0308
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0051 0.0051
Brugia malayi glutaminase DH11.1 0.0279 0.0972 0.0972
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Loa Loa (eye worm) hypothetical protein 0.0019 0.0028 0.0028
Schistosoma mansoni chromobox protein 0.0071 0.0216 0.0216
Loa Loa (eye worm) hypothetical protein 0.0314 0.1102 0.1102
Loa Loa (eye worm) hypothetical protein 0.0026 0.0051 0.0051
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.2757 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0051 0.0251
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.2757 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0051 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0028 0.0028
Trichomonas vaginalis glutaminase, putative 0.0279 0.0972 1
Toxoplasma gondii 'chromo' (CHRromatin Organization MOdifier) domain-containing protein 0.0012 0 0.5
Giardia lamblia Kinase, PLK 0.0096 0.0308 0.5
Echinococcus multilocularis chromobox protein 1 0.0071 0.0216 0.0216
Echinococcus multilocularis muscleblind protein 0.0314 0.1102 0.1102
Loa Loa (eye worm) hypothetical protein 0.0019 0.0028 0.0028
Brugia malayi Heterochromatin protein 1 0.0071 0.0216 0.0216
Schistosoma mansoni glutaminase 0.0279 0.0972 0.0972
Echinococcus granulosus family S10 non peptidase ue S10 family 0.2485 0.9007 0.9007
Loa Loa (eye worm) RNA binding protein 0.0065 0.0193 0.0193
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0051 0.1664
Echinococcus multilocularis chromobox protein 1 0.0071 0.0216 0.0216
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.0308 0.0308
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2757 1 1
Mycobacterium ulcerans hypothetical protein 0.0026 0.0051 0.0251
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.0401 0.0401
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0193 0.0193
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.2757 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0051 0.0251
Brugia malayi RNA binding protein 0.0065 0.0193 0.0193
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.006 0.062
Onchocerca volvulus 0.0031 0.0071 0.0071
Echinococcus granulosus chromobox protein 1 0.0071 0.0216 0.0216
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.0308 0.0258
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0193 0.0193
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0051 0.1664
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0028 0.139
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.0308 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0193 0.0193
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0051 0.0051
Brugia malayi MH2 domain containing protein 0.0122 0.0401 0.0401
Schistosoma mansoni chromobox protein 0.0071 0.0216 0.0216
Toxoplasma gondii 'chromo' (CHRromatin Organization MOdifier) domain-containing protein 0.0012 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0193 0.0193
Mycobacterium ulcerans glutaminase 0.0279 0.0972 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.0401 0.0401
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0051 0.0251
Brugia malayi chromobox protein homolog 3 0.004 0.0103 0.0103
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0051 0.0251
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2757 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0103 0.0103
Toxoplasma gondii chromodomain helicase DNA binding protein CHD1/SWI2/SNF2 0.0012 0 0.5
Brugia malayi Muscleblind-like protein 0.0314 0.1102 0.1102
Echinococcus granulosus tar DNA binding protein 0.0065 0.0193 0.0193
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0019 0.0028 0.0028
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0114 0.1169
Loa Loa (eye worm) hypothetical protein 0.0026 0.0051 0.0051
Schistosoma mansoni kinase 0.0049 0.0136 0.0136
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0051 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Onchocerca volvulus 0.0026 0.0051 0.0051
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0051 0.0051
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.0216 0.0216
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0308 0.3171
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2757 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0051 0.0251
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0103 0.1056
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0028 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0131 0.135

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.