Detailed information for compound 1526870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1452.64 | Formula: C64H97N19O18S
  • H donors: 20 H acceptors: 19 LogP: -4.94 Rotable bonds: 58
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1[nH]cnc1)CCCNC(=N)N)Cc1ccccc1)CCC(=O)O)C)CC(=O)O)CC(C)C)CC(=O)N)C(C)C)Cc1cccs1)CO)N)C
  • InChi: 1S/C64H97N19O18S/c1-8-33(6)50(66)62(100)82-46(29-84)61(99)79-43(25-37-16-13-21-102-37)60(98)83-51(32(4)5)63(101)81-44(26-47(65)85)59(97)77-41(22-31(2)3)57(95)80-45(27-49(88)89)56(94)73-34(7)53(91)74-39(18-19-48(86)87)55(93)78-42(23-35-14-10-9-11-15-35)58(96)75-38(17-12-20-71-64(68)69)54(92)76-40(52(67)90)24-36-28-70-30-72-36/h9-11,13-16,21,28,30-34,38-46,50-51,84H,8,12,17-20,22-27,29,66H2,1-7H3,(H2,65,85)(H2,67,90)(H,70,72)(H,73,94)(H,74,91)(H,75,96)(H,76,92)(H,77,97)(H,78,93)(H,79,99)(H,80,95)(H,81,101)(H,82,100)(H,83,98)(H,86,87)(H,88,89)(H4,68,69,71)/t33-,34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1
  • InChiKey: JELIKKGPSWWCKW-MKOZXWKGSA-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
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.037 0.0538 0.0538
Brugia malayi MBOAT family protein 0.062 0.1249 0.0935
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0303 0.0346 0.0346
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0337 0.0442 0.1062
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0337 0.0442 0.0099
Trichomonas vaginalis transmembrane protein nessy, putative 0.062 0.1249 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0341 0.0454 0.1191
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Trypanosoma brucei cAMP-specific phosphodiesterase 0.037 0.0538 0.2125
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0303 0.0346 0.0215
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) diacylglycerol acyltransferase 0.3686 1 1
Loa Loa (eye worm) hhat protein 0.062 0.1249 0.0935
Trichomonas vaginalis conserved hypothetical protein 0.062 0.1249 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0408 0.0646 0.3316
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.3686 1 1
Brugia malayi MBOAT family protein 0.062 0.1249 0.0935
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.037 0.0538 0.2125
Trichomonas vaginalis conserved hypothetical protein 0.062 0.1249 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.3686 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0337 0.0442 0.1062
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0303 0.0346 0.0346
Leishmania major glycerol uptake protein, putative 0.062 0.1249 1
Loa Loa (eye worm) hypothetical protein 0.1121 0.268 0.2417
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.062 0.1249 0.1249
Loa Loa (eye worm) hypothetical protein 0.062 0.1249 0.0935
Leishmania major glycerol uptake protein, putative 0.062 0.1249 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2237 0.5864 0.5808
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0337 0.0442 0.1064
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.062 0.1249 0.113
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.062 0.1249 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.062 0.1249 0.113
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.037 0.0538 0.2125
Echinococcus granulosus o acyltransferase membrane bound domain 0.062 0.1249 0.113
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0422 0.0685 0.0351
Trypanosoma brucei glycerol uptake protein, putative 0.062 0.1249 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1934 0.4999 0.482
Echinococcus granulosus membrane bound acyltransferase:hhat 0.062 0.1249 0.113
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0341 0.0454 0.1191
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.062 0.1249 0.0935
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) integrin beta-2 0.0309 0.0362 0.0017
Onchocerca volvulus 0.062 0.1249 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Echinococcus granulosus o acyltransferase membrane bound domain 0.062 0.1249 0.113
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.2237 0.5864 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.3686 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1121 0.268 0.2417
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0408 0.0646 0.3316
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0303 0.0346 0.0346
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Echinococcus granulosus lysophospholipid acyltransferase 7 0.062 0.1249 0.113
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.2237 0.5864 0.5716
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0303 0.0346 0.0346
Trichomonas vaginalis porcupine, putative 0.062 0.1249 1
Leishmania major glycerol uptake protein, putative 0.062 0.1249 1
Loa Loa (eye worm) MBOAT family protein 0.062 0.1249 0.0935
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0337 0.0442 0.0312
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) hypothetical protein 0.3066 0.8232 0.8169
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.062 0.1249 0.1249
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Toxoplasma gondii hypothetical protein 0.062 0.1249 0.0935
Schistosoma mansoni hypothetical protein 0.062 0.1249 0.1249
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0303 0.0346 0.0215
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.062 0.1249 0.113
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.037 0.0538 0.2125
Leishmania major glycerol uptake protein, putative 0.062 0.1249 1
Loa Loa (eye worm) hypothetical protein 0.0818 0.1815 0.1521
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2237 0.5864 0.5808
Echinococcus granulosus sterol O acyltransferase 1 0.062 0.1249 0.113
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) hhat protein 0.062 0.1249 0.0935
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2237 0.5864 0.5808
Trypanosoma cruzi glycerol uptake protein, putative 0.062 0.1249 1
Leishmania major hypothetical protein, conserved 0.062 0.1249 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.062 0.1249 0.5
Trypanosoma cruzi GUP1, putative 0.062 0.1249 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.037 0.0538 0.041
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0303 0.0346 0.0215
Leishmania major glycerol uptake protein, putative 0.062 0.1249 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1934 0.4999 0.4931
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0337 0.0442 0.1064
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.062 0.1249 0.113
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.062 0.1249 0.113
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.3686 1 1
Loa Loa (eye worm) hypothetical protein 0.0422 0.0685 0.0351
Trypanosoma cruzi glycerol uptake protein, putative 0.062 0.1249 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.037 0.0538 0.2125
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.037 0.0538 0.041
Brugia malayi Hhat protein 0.062 0.1249 0.0935
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.3686 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0309 0.0362 0.0017
Brugia malayi MBOAT family protein 0.062 0.1249 0.0935
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0303 0.0346 0.0215
Loa Loa (eye worm) hypothetical protein 0.062 0.1249 0.0935
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2237 0.5864 0.5808
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0303 0.0346 0.0346
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.037 0.0538 0.2125
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) hypothetical protein 0.062 0.1249 0.0935
Trypanosoma cruzi GUP1, putative 0.062 0.1249 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.062 0.1249 0.1249
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.062 0.1249 0.113
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Treponema pallidum alginate O-acetylation protein (algI) 0.062 0.1249 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.062 0.1249 0.1249
Echinococcus multilocularis sterol O acyltransferase 1 0.062 0.1249 0.113
Loa Loa (eye worm) MBOAT family protein 0.062 0.1249 0.0935
Schistosoma mansoni zinc finger protein 0.062 0.1249 0.1249
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.062 0.1249 0.1249
Trypanosoma cruzi glycerol uptake protein, putative 0.062 0.1249 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0408 0.0646 0.3316
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.2237 0.5864 0.5864
Loa Loa (eye worm) hypothetical protein 0.062 0.1249 0.0935
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0303 0.0346 0.0346
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0337 0.0442 0.1064
Entamoeba histolytica hypothetical protein, conserved 0.062 0.1249 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0422 0.0685 0.0685
Entamoeba histolytica vacuolar protein sorting 26 0.062 0.1249 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0337 0.0442 0.0312
Echinococcus granulosus o acyltransferase membrane bound domain 0.062 0.1249 0.113
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.062 0.1249 0.113
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0303 0.0346 0.0346
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.3686 1 1
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.062 0.1249 0.113
Trypanosoma brucei cAMP-specific phosphodiesterase 0.037 0.0538 0.2125
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0303 0.0346 0.0346
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Loa Loa (eye worm) MBOAT family protein 0.062 0.1249 0.0935
Trichomonas vaginalis conserved hypothetical protein 0.0408 0.0646 0.3316
Loa Loa (eye worm) hypothetical protein 0.2237 0.5864 0.5716
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.1934 0.4999 0.482
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.062 0.1249 0.113
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0303 0.0346 0.0215
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.3686 1 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0303 0.0346 0.0215
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0303 0.0346 0.0215
Entamoeba histolytica hypothetical protein 0.062 0.1249 0.5
Brugia malayi MBOAT family protein 0.062 0.1249 0.0935
Trypanosoma brucei glycerol uptake protein, putative 0.062 0.1249 1
Brugia malayi MBOAT family protein 0.062 0.1249 0.0935
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1934 0.4999 0.4931
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.062 0.1249 0.5
Trichomonas vaginalis conserved hypothetical protein 0.062 0.1249 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0337 0.0442 0.1062
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.037 0.0538 0.2125
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.062 0.1249 0.1249
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0303 0.0346 0.0215

Activities

Activity type Activity value Assay description Source Reference
Time (binding) = 35.47 min Activity of recombinant BACE assessed as time required for substrate cleavage reaction by HPLC method ChEMBL. 21489805

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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