Detailed information for compound 402554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1108.19 | Formula: C63H65NO17
  • H donors: 3 H acceptors: 9 LogP: 7.02 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CC(=O)OC(C(c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)Cc1ccc(cc1)OC)C)O)OC(=O)C
  • InChi: 1S/C63H65NO17/c1-36-45(77-59(72)53(79-49(68)32-39-25-29-44(75-7)30-26-39)51(40-17-11-8-12-18-40)64-57(70)41-19-13-9-14-20-41)34-63(73)56(80-58(71)42-21-15-10-16-22-42)54-61(5,46(66)33-47-62(54,35-76-47)81-37(2)65)55(69)52(50(36)60(63,3)4)78-48(67)31-38-23-27-43(74-6)28-24-38/h8-30,45-47,51-54,56,66,73H,31-35H2,1-7H3,(H,64,70)/t45-,46-,47+,51?,52+,53?,54?,56-,61+,62-,63+/m0/s1
  • InChiKey: RCTQHYATMJIKDO-ASMNVVHESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 phosphatidylinositol kinase, putative 0.01 0.3386 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.0084 0.0137
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Trypanosoma cruzi target of rapamycin kinase 3 0.0021 0.0084 0.0248
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.01 0.3386 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0069 0.2127 0.6187
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0184 0.6928 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.09 0.2657
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0021 0.0084 0.1181
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0036 0.071 0.1897
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0021 0.0084 0.0121
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0036 0.071 0.1897
Loa Loa (eye worm) hypothetical protein 0.004 0.09 0.1473
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.1676 0.495
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0021 0.0084 0.1181
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0093 0.3124 0.9207
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0021 0.0084 0.0121
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0036 0.071 0.1897
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0021 0.0084 0.0261
Loa Loa (eye worm) phosphatidylinositol 3 0.0165 0.6107 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.1676 0.495
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0036 0.071 0.1897
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.1676 0.2745
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0066 0.197 0.5816
Loa Loa (eye worm) phosphatidylinositol 3 0.0029 0.0448 0.0734
Schistosoma mansoni hypothetical protein 0.004 0.09 0.1299
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.071 0.2097
Toxoplasma gondii target of rapamycin (TOR), putative 0.0021 0.0084 1
Entamoeba histolytica hypothetical protein 0.008 0.2565 0.7513
Leishmania major phosphatidylinositol 3-kinase, putative 0.0021 0.0084 0.0261
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.008 0.2565 0.7513
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0021 0.0084 0.1181
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0021 0.0084 0.0248
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.01 0.3386 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.01 0.3386 1
Leishmania major hypothetical protein, conserved 0.0095 0.3212 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.01 0.3386 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.197 0.197
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0021 0.0084 0.1181
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.0084 0.0248
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0029 0.0448 0.1324
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0036 0.071 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0021 0.0084 0.0248
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.2127 0.6187
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.197 0.197
Loa Loa (eye worm) hypothetical protein 0.0034 0.0639 0.1046
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.01 0.3386 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0036 0.071 0.1025
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0026 0.0305 0.1814
Loa Loa (eye worm) hypothetical protein 0.0066 0.197 0.3225
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.005 0.1306 1
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.295 0.8712
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0036 0.071 0.1897
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0046 0.1148 0.3223
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0021 0.0084 0.0248
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0021 0.0084 0.0084
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.01 0.3386 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.1676 0.2745
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0184 0.6928 0.6928
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0021 0.0084 0.0084
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0021 0.0084 0.1181
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0021 0.0084 0.0248
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0021 0.0084 0.0261
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0258 1 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0021 0.0084 0.0084
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0021 0.0084 0.0261
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0021 0.0084 0.0261
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0085 0.2764 0.8163
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0184 0.6928 0.6928
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.0084 0.0248
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0036 0.071 0.2097
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0021 0.0084 0.0084
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.0084 0.0137

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.117 mM Tested for cytotoxicity against murine L-1210 cell line ChEMBL. 7650695
IC50 (functional) = 0.117 mM Tested for cytotoxicity against murine L-1210 cell line ChEMBL. 7650695

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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