Detailed information for compound 1693430

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-CSABHFRVSA-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 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
Echinococcus multilocularis dual specificity mitogen activated protein 0.4967 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 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
Brugia malayi latrophilin 2 splice variant baaae 0.0956 0.177 0.177
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1398 0.2678 0.2678
Loa Loa (eye worm) hypothetical protein 0.0956 0.177 0.177
Leishmania major hypothetical protein, conserved 0.0485 0.0804 1
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
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
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
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
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.4967 1 1
Echinococcus multilocularis GPCR, family 2 0.0442 0.0717 0.0717
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0556 0.095 0.2651
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
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.0312 0.045 0.045
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1335 0.2549 0.2549
Onchocerca volvulus 0.0527 0.089 0.2337
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0865 0.1583 0.1583
Giardia lamblia GTOR 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0956 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0556 0.095 0.095
Loa Loa (eye worm) hypothetical protein 0.1398 0.2678 0.2678
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0093 0 0.5
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
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1398 0.2678 0.2678
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
Toxoplasma gondii target of rapamycin (TOR), putative 0.0093 0 0.5
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
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 adenylate cyclase 9 0.0556 0.095 0.095
Schistosoma mansoni kinase 0.0312 0.045 0.045
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.1335 0.2549 0.2549
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
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0093 0 0.5
Echinococcus granulosus dual specificity mitogen activated protein 0.4967 1 1
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0093 0 0.5
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
Trypanosoma cruzi hypothetical protein, conserved 0.0467 0.0767 1
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
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
Loa Loa (eye worm) hypothetical protein 0.0442 0.0717 0.0717
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
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
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0442 0.0717 0.0717

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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