Detailed information for compound 408289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1221.3 | Formula: C64H76N4O20
  • H donors: 6 H acceptors: 13 LogP: 4.14 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)n(c1=O)CCCCCCNC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2C1(C)C(=O)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC(=O)C
  • InChi: 1S/C64H76N4O20/c1-35-32-68(47-29-42(72)44(33-69)84-47)60(80)67(56(35)76)28-20-9-8-19-27-65-59(79)86-45-30-46-63(34-82-46,88-38(4)71)52-54(87-57(77)41-25-17-12-18-26-41)64(81)31-43(36(2)48(61(64,5)6)51(83-37(3)70)53(74)62(45,52)7)85-58(78)50(73)49(39-21-13-10-14-22-39)66-55(75)40-23-15-11-16-24-40/h10-18,21-26,32,42-47,49-52,54,69,72-73,81H,8-9,19-20,27-31,33-34H2,1-7H3,(H,65,79)(H,66,75)/t42-,43+,44+,45+,46-,47-,49+,50-,51-,52+,54+,62?,63+,64-/m1/s1
  • InChiKey: SUIFYMDLQCPOFW-ZWRMMLJASA-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
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0724 0.6762 1
Giardia lamblia Rrm3p helicase 0.0168 0 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0283 0.1393 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0293 0.1515 0.1515
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0724 0.6762 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0283 0.1393 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0283 0.1393 0.2061
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0724 0.6762 1
Loa Loa (eye worm) hypothetical protein 0.0293 0.1515 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0724 0.6762 0.5
Leishmania major dihydroorotate dehydrogenase 0.0724 0.6762 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0283 0.1393 1
Loa Loa (eye worm) hypothetical protein 0.0293 0.1515 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0724 0.6762 1
Brugia malayi Cation transporter family protein 0.0293 0.1515 0.0227
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0283 0.1393 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0283 0.1393 1
Onchocerca volvulus 0.0293 0.1515 0.5
Onchocerca volvulus 0.0293 0.1515 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0724 0.6762 0.6762
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0724 0.6762 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.0227 0.0715 0.5129
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0724 0.6762 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0283 0.1393 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0283 0.1393 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0227 0.0715 0.5129
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0293 0.1515 0.1515
Plasmodium falciparum dihydroorotate dehydrogenase 0.0724 0.6762 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0724 0.6762 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0283 0.1393 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0724 0.6762 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0724 0.6762 0.5
Onchocerca volvulus 0.0293 0.1515 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0283 0.1393 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0724 0.6762 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0283 0.1393 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0724 0.6762 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0283 0.1393 1
Schistosoma mansoni microsomal glutathione s-transferase 0.0227 0.0715 0.0715

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Activity against human TK1 assessed as thymidine phosphorylation relative to thymidine ChEMBL. 16870428
Activity (functional) 0 Activity against human TK1 assessed as thymidine phosphorylation relative to thymidine ChEMBL. 16870428
Activity (functional) = 74 % Ability to promote tubulin polymerization relative to paclitaxel ChEMBL. 16870428
Activity (functional) = 74 % Ability to promote tubulin polymerization relative to paclitaxel ChEMBL. 16870428
EC50 (functional) = 0.296 uM Cytotoxicity against human MCF7 cells ChEMBL. 16870428
EC50 (functional) = 0.296 uM Cytotoxicity against human MCF7 cells ChEMBL. 16870428
EC50 (functional) = 0.553 uM Cytotoxicity against human K562 cells ChEMBL. 16870428
EC50 (functional) = 0.553 uM Cytotoxicity against human K562 cells ChEMBL. 16870428
EC50 (functional) = 1.417 uM Cytotoxicity against human HT29 cells ChEMBL. 16870428
EC50 (functional) = 1.417 uM Cytotoxicity against human HT29 cells ChEMBL. 16870428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16870428

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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