Detailed information for compound 1772525

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1405.87 | Formula: C78H132O21
  • H donors: 9 H acceptors: 11 LogP: 9.47 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: CO[C@H]1C[C@H](CC[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)/C=C/C(=C/C[C@H](O)C[C@@H]3C=CC[C@H](O3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C/C(=C)[C@@H](C[C@@H](C[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H]([C@@H]2C)O)O)C)OC)CC=C3)O)O)[C@H]([C@H]([C@H](CC[C@H]2C[C@H](OC)C[C@@H](O2)C)C)O)C)/C)C)O)C)O[C@H](C1)C
  • InChi: 1S/C78H132O21/c1-44-23-28-56(79)35-58-19-17-21-60(96-58)40-71(92-15)50(7)68(83)43-70(85)53(10)78(55(12)76(89)47(4)26-30-63-39-65(91-14)34-49(6)95-63)99-74(87)32-27-45(2)66(81)37-57(80)36-59-20-18-22-61(97-59)41-72(93-16)51(8)67(82)42-69(84)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)25-29-62-38-64(90-13)33-48(5)94-62/h17-20,23-24,27,31-32,46-72,75-85,88-89H,2,21-22,25-26,28-30,33-43H2,1,3-16H3/b31-24+,32-27+,44-23+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
  • InChiKey: BCFBSWSNZGXBSC-ZLIWSSSSSA-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
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Echinococcus multilocularis casein kinase ii subunit beta 0.1218 0.5375 0.5371
Trypanosoma cruzi casein kinase II, putative 0.2236 1 1
Entamoeba histolytica protein kinase domain containing protein 0.2236 1 1
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Schistosoma mansoni casein kinase II beta subunit 0.1218 0.5375 0.5375
Trypanosoma brucei Casein kinase II 0.2236 1 1
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.1218 0.5375 0.5371
Giardia lamblia Kinase, CMGC CK2 0.2236 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Brugia malayi Inositol-1 0.0038 0.0013 0.0013
Plasmodium vivax casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0356 0.1457 0.1446
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0009 0.0009
Giardia lamblia Casein kinase II beta chain 0.1218 0.5375 0.4586
Schistosoma mansoni inositol monophosphatase 0.0038 0.0013 0.0013
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0013 0.0004
Leishmania major casein kinase II, putative 0.2236 1 1
Brugia malayi beta-lactamase 0.0037 0.0009 0.0009
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0009 0.0009
Plasmodium falciparum casein kinase 2, alpha subunit 0.2236 1 1
Trichomonas vaginalis protein kinase ck2-beta, putative 0.0356 0.1457 0.145
Loa Loa (eye worm) inositol-1 0.0038 0.0013 0.0013
Brugia malayi beta-lactamase family protein 0.0037 0.0009 0.0009
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Plasmodium vivax unspecified product 0.2236 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0356 0.1457 0.1446
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0013 0.0004
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0013 0.0004
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Entamoeba histolytica casein kinase, putative 0.2236 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0009 0.0009
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.2236 1 1
Echinococcus granulosus casein kinase ii subunit beta 0.1218 0.5375 0.5371
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1218 0.5375 0.5369
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0009 0.0009
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0074 0.0074
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0013 0.0004
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Onchocerca volvulus Casein kinase II subunit beta homolog 0.1218 0.5375 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0074 0.0074
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.1218 0.5375 0.5371
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.2236 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0074 0.0074
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0013 0.0004
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Loa Loa (eye worm) hypothetical protein 0.0037 0.0009 0.0009
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0009 0.0009
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Mycobacterium leprae Probable lipase LipE 0.0037 0.0009 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Brugia malayi Csnk2b protein 0.1218 0.5375 0.5375
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.0917 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1218 0.5375 0.5369
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.2236 1 1
Toxoplasma gondii CMGC kinase, CK2 family 0.2236 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Brugia malayi casein kinase II, putaitve 0.0356 0.1457 0.1457
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0013 0.5
Schistosoma mansoni inositol monophosphatase 0.0038 0.0013 0.0013
Brugia malayi beta-lactamase family protein 0.0037 0.0009 0.0009
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0013 0.0004
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0013 0.0004
Loa Loa (eye worm) hypothetical protein 0.0037 0.0009 0.0009
Plasmodium vivax casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Leishmania major protein kinase ck2 regulatory subunit, putative 0.1218 0.5375 0.5371
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Trypanosoma brucei Casein kinase II subunit beta, putative 0.1218 0.5375 0.5371
Toxoplasma gondii ck2 beta subunit 0.1218 0.5375 0.5371
Loa Loa (eye worm) hypothetical protein 0.0037 0.0009 0.0009
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Loa Loa (eye worm) hypothetical protein 0.0037 0.0009 0.0009
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Loa Loa (eye worm) Csnk2b protein 0.1218 0.5375 0.5375
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0013 0.0004
Loa Loa (eye worm) beta-lactamase 0.0037 0.0009 0.0009
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0013 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.2236 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0013 0.0004
Trichomonas vaginalis casein kinase II beta chain, putative 0.1218 0.5375 0.5371
Loa Loa (eye worm) hypothetical protein 0.0037 0.0009 0.0009
Loa Loa (eye worm) casein kinase II 0.0356 0.1457 0.1457
Schistosoma mansoni protein kinase 0.2236 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0074 0.0074
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1218 0.5375 0.5369
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Onchocerca volvulus Casein kinase II subunit beta homolog 0.1218 0.5375 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0013 0.0004
Trichomonas vaginalis CMGC family protein kinase 0.2236 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0356 0.1457 0.145
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0009 0.5
Trichomonas vaginalis protein kinase ck2-beta, putative 0.0356 0.1457 0.145

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 42.67 % Antiproliferative activity against human HepG2 cells assessed as cell growth inhibition at 100 nM after 48 hrs by MTT assay relative to swinholide-A ChEMBL. 23830699
IC50 (functional) = 15 nM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 23830699

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23830699

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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