Detailed information for compound 49665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 679.884 | Formula: C43H53NO6
  • H donors: 3 H acceptors: 5 LogP: 7.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C(=C\C=C\[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1[C@]2(C)c2n3[C@@H](C(=C)C)C(=O)c4c3c(c2C1)cc1c4[C@@H](O)C2C1=CC(OC2(C)C)(C)C)C)/C(=O)O
  • InChi: 1S/C43H53NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h11-12,16,19-20,23,28-29,32-33,35,45-46H,1,13-15,17-18H2,2-10H3,(H,48,49)/b16-11+,22-12+/t23?,28-,29-,32?,33-,35+,41-,42-,43+/m0/s1
  • InChiKey: UNCVXXVJJXJZII-AMHQYJIYSA-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
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0083 0.0538 0.0538
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase isozyme L3, putative 0.0956 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0083 0.0538 0.0538
Echinococcus granulosus potassium voltage gated channel protein 0.0195 0.1753 0.1753
Echinococcus multilocularis potassium voltage gated channel protein 0.0195 0.1753 0.1284
Loa Loa (eye worm) hypothetical protein 0.0083 0.0538 0.0538
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase BAP1 0.0313 0.3034 0.2638
Loa Loa (eye worm) ubiquitin C-terminal hydrolase UCH-L5 0.0313 0.3034 0.3034
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase isozyme L3 0.0956 1 1
Loa Loa (eye worm) calcium channel 0.0083 0.0538 0.0538
Schistosoma mansoni voltage-gated potassium channel 0.0195 0.1753 0.1284
Echinococcus granulosus voltage dependent calcium channel 0.0083 0.0538 0.0538
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase isozyme 0.0313 0.3034 0.2638
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0313 0.3034 0.3034
Schistosoma mansoni ubiquitinyl hydrolase-BAP1 (C12 family) 0.0313 0.3034 0.2638
Loa Loa (eye worm) hypothetical protein 0.0956 1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase BAP1 0.0313 0.3034 0.3034
Toxoplasma gondii ubiquitin carboxyl-terminal hydrolase UCHL3 0.0956 1 1
Loa Loa (eye worm) hypothetical protein 0.0195 0.1753 0.1753
Toxoplasma gondii ubiquitin carboxyl-terminal hydrolase, family 1 protein 0.0313 0.3034 0.3034
Trichomonas vaginalis Clan CA, family C12, ubiquitin hydrolase-like cysteine peptidase 0.0956 1 0.5
Schistosoma mansoni ubiquitinyl hydrolase-UCH37 (C12 family) 0.0313 0.3034 0.2638
Schistosoma mansoni voltage-gated potassium channel 0.0195 0.1753 0.1284
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase, putative 0.0313 0.3034 0.5
Entamoeba histolytica hypothetical protein 0.0313 0.3034 0.5
Schistosoma mansoni family C12 unassigned peptidase (C12 family) 0.0956 1 1
Brugia malayi ubiquitin C-terminal hydrolase UCH-L5 0.0313 0.3034 0.2638
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase isozyme 0.0313 0.3034 0.2638
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0313 0.3034 0.3034
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0195 0.1753 0.1284
Leishmania major ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C12, putative 0.0956 1 1
Schistosoma mansoni family C12 unassigned peptidase (C12 family) 0.0956 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0187 0.1662 0.1188
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0083 0.0538 0.0538
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0956 1 1
Schistosoma mansoni family C12 unassigned peptidase (C12 family) 0.0956 1 1
Trichomonas vaginalis Clan CA, family C12, ubiquitin hydrolase-like cysteine peptidase 0.0956 1 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0195 0.1753 0.1753
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase isozyme 0.0313 0.3034 0.3034
Schistosoma mansoni ubiquitinyl hydrolase-UCH37 (C12 family) 0.0313 0.3034 0.2638
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase isozyme 0.0956 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0956 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0313 0.3034 0.3034
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase isozyme 0.0956 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1 p.p.m. In vitro flea activity using a membrane feeding assay wherein adult fleas ingest drug-treated bovine blood ChEMBL. 12467636
Activity (functional) = 1 p.p.m. In vitro systemic flea efficacy using membrane feeding assay. ChEMBL. 12067553
Dose (functional) = 6 ug kg-1 Minimum dose of the compound that cause toxicity in dog ChEMBL. 11262075
Efficacy (functional) = 0 % In vivo reduction of flea infestation was determined after an oral administration of 15 mg/kg in dog challenged with 100 fleas at day 8 ChEMBL. 11262075
Efficacy (functional) = 51 % In vivo reduction of flea infestation was determined after an oral administration of 15 mg/kg in dog challenged with 100 fleas at day 6 ChEMBL. 11262075
Efficacy (functional) = 97 % In vivo reduction of flea infestation was determined after an oral administration of 15 mg/kg in dog challenged with 100 fleas at day 4 ChEMBL. 11262075
Efficacy (functional) = 99 % In vivo reduction of flea infestation was determined after an oral administration of 15 mg/kg in dog challenged with 100 fleas at day 0 ChEMBL. 11262075
Flea (functional) = 1 p.p.m. Systemic activity against adult cat fleas (Ctenocephalides felis) ChEMBL. 11055358
LC50 (ADMET) = 0.68 ug ml-1 Lethal concentration of compound was determined against fleas ChEMBL. 11262075

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

4 literature references were collected for this gene.

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