Detailed information for compound 932403

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 661.912 | Formula: C44H55NO4
  • H donors: 1 H acceptors: 4 LogP: 10.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccccc1c1ccc(cc1)COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)[C@@]3(C)CO)C(=C)C
  • InChi: 1S/C44H55NO4/c1-28(2)32-17-22-44(39(48)49-26-29-11-13-30(14-12-29)33-10-8-7-9-31(33)25-45)24-23-42(5)34(38(32)44)15-16-36-40(3)20-19-37(47)41(4,27-46)35(40)18-21-43(36,42)6/h7-14,32,34-36,38,46H,1,15-24,26-27H2,2-6H3/t32-,34+,35+,36+,38+,40-,41-,42+,43+,44-/m0/s1
  • InChiKey: XZHBLJQEXNDNCU-GPYVMGKKSA-N  

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
Toxoplasma gondii transporter, cation channel family protein 0.0107 0.025 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0306 0.204 0.4223
Echinococcus granulosus high voltage activated calcium channel beta 0.0579 0.4488 1
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0579 0.4488 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0107 0.025 0.5
Echinococcus multilocularis high voltage activated calcium channel beta 0.0579 0.4488 1
Echinococcus multilocularis voltage dependent calcium channel 0.0306 0.204 0.3442
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0306 0.204 0.4223
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0358 0.2507 0.4693
Echinococcus granulosus voltage dependent calcium channel subunit 0.0358 0.2507 0.5325
Echinococcus granulosus voltage dependent calcium channel 0.0306 0.204 0.4223
Schistosoma mansoni serine-rich repeat protein 0.0084 0.0048 0.0107
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.1193 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0306 0.204 0.4545
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0306 0.204 0.4545
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0107 0.025 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0306 0.204 0.3442
Loa Loa (eye worm) voltage-dependent calcium channel 0.0107 0.025 0.0117
Loa Loa (eye worm) hypothetical protein 0.0306 0.204 0.1931
Echinococcus multilocularis voltage dependent calcium channel 0.0306 0.204 0.3442
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0306 0.204 0.3442
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0306 0.204 0.4223
Schistosoma mansoni voltage-gated cation channel 0.0306 0.204 0.4545
Loa Loa (eye worm) calcium channel 0.0306 0.204 0.1931
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0306 0.204 0.3442
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0306 0.204 0.3442
Schistosoma mansoni hypothetical protein 0.0084 0.0048 0.0107
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0156 0.0695 0.1549
Echinococcus granulosus voltage dependent calcium channel subunit 0.0163 0.0755 0.1191
Loa Loa (eye worm) hypothetical protein 0.0107 0.025 0.0117

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.02 uM Antiproliferative activity against mouse B16 cells after 72 hrs MTT assay ChEMBL. 25247772
IC50 (functional) = 15.15 uM Antiproliferative activity against human HeLa cells after 72 hrs MTT assay ChEMBL. 25247772

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25247772
Mus musculus ChEMBL23 25247772

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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