Detailed information for compound 1742679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1564.25 | Formula: C72H68Cl2N8O28
  • H donors: 21 H acceptors: 21 LogP: -1.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H]1O[C@@H](O[C@@H]2c3ccc(c(c3)Cl)Oc3cc4[C@H](C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(c2c2cc5ccc2O)O[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)[C@H]2NC(=O)[C@@H](Cc5ccc(Oc(c3O)c4)c(Cl)c5)NC(=O)[C@H](N)c3cc(Oc4cc2cc(O)c4)c(O)cc3)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
  • InChi: 1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47+,48-,50-,51-,52+,53-,54+,55+,56+,58-,59-,60-,61-,62+,63-,71+,72+/m1/s1
  • InChiKey: SUFIXUDUKRJOBH-YWISCLGMSA-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 brucei phosphatidylinositol 3-kinase, putative 0.0093 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0442 0.0717 0.0717
Toxoplasma gondii target of rapamycin (TOR), putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.1231 0.2334 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1398 0.2678 0.2678
Echinococcus granulosus adenylate cyclase type IX 0.084 0.1533 0.1533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus granulosus GPCR family 2 0.0442 0.0717 0.0717
Onchocerca volvulus 0.0556 0.095 0.2651
Echinococcus multilocularis adenylate cyclase 9 0.0556 0.095 0.095
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0442 0.0717 0.0717
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Echinococcus granulosus dual specificity mitogen activated protein 0.4967 1 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0093 0 0.5
Echinococcus granulosus dual specificity mitogen activated protein 0.0312 0.045 0.045
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0865 0.1583 0.1583
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.1335 0.2549 0.2549
Echinococcus granulosus adenylate cyclase 9 0.0556 0.095 0.095
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni kinase 0.0312 0.045 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0467 0.0767 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) adenylyl cyclase 3 0.1306 0.2488 0.2488
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1202 0.2275 0.2275
Brugia malayi Adenylyl cyclase protein 0.0556 0.095 0.095
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0442 0.0717 0.0717
Leishmania major hypothetical protein, conserved 0.0485 0.0804 1
Loa Loa (eye worm) hypothetical protein 0.0956 0.177 0.177
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1398 0.2678 0.2678
Brugia malayi latrophilin 2 splice variant baaae 0.0956 0.177 0.177
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.4967 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0093 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.1398 0.2678 0.2678
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.4967 1 1
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.4967 1 1
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0556 0.095 0.2651
Echinococcus multilocularis GPCR, family 2 0.0442 0.0717 0.0717
Loa Loa (eye worm) latrophilin receptor protein 2 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni protein kinase 0.4967 1 1
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.0312 0.045 0.045
Brugia malayi Latrophilin receptor protein 2 0.0442 0.0717 0.0717
Echinococcus granulosus tm gpcr rhodopsin 0.0865 0.1583 0.1583
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1335 0.2549 0.2549
Onchocerca volvulus 0.0527 0.089 0.2337
Echinococcus multilocularis dual specificity mitogen activated protein 0.0312 0.045 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus multilocularis adenylate cyclase type IX 0.084 0.1533 0.1533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.0312 0.045 0.045
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0093 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.095 0.095
Loa Loa (eye worm) hypothetical protein 0.1398 0.2678 0.2678
Giardia lamblia GTOR 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0956 0.177 0.177

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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