Detailed information for compound 412239

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1122.47 | Formula: C61H103NO17
  • H donors: 8 H acceptors: 8 LogP: 7.43 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCCCC(=O)NCCO[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)C1)C
  • InChi: 1S/C61H103NO17/c1-8-9-10-11-12-13-14-15-16-17-18-19-45(64)62-28-29-71-53-37(5)74-57(51(69)49(53)67)77-54-44(32-63)76-58(55(52(54)70)78-56-50(68)48(66)47(65)36(4)73-56)75-39-23-25-59(6)38(30-39)20-21-40-41(59)24-26-60(7)42(40)31-43-46(60)35(3)61(79-43)27-22-34(2)33-72-61/h20,34-37,39-44,46-58,63,65-70H,8-19,21-33H2,1-7H3,(H,62,64)/t34-,35-,36+,37+,39-,40+,41-,42?,43-,44+,46-,47+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61+/m0/s1
  • InChiKey: GPXDYHUZDABGNN-QUBQSEIISA-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
Loa Loa (eye worm) hypothetical protein 0.2191 0.1094 0.1485
Schistosoma mansoni hypothetical protein 0.2468 0.1253 0.1249
Mycobacterium leprae PROBABLE HYDROLASE 0.2191 0.1094 0.5
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0343 0.0034 0.0007
Brugia malayi Matrixin family protein 0.1799 0.0869 0.1856
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2191 0.1094 0.2352
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0343 0.0034 0.0007
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.2166 0.108 0.1073
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0627 0.0197 0.0173
Echinococcus granulosus a disintegrin and metalloproteinase with 0.8469 0.4697 0.4682
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.9508 0.5293 0.5363
Onchocerca volvulus Matrix metalloproteinase homolog 0.3989 0.2126 0.8562
Echinococcus multilocularis adam 0.0627 0.0197 0.0173
Brugia malayi Matrixin family protein 0.4634 0.2496 0.5443
Echinococcus multilocularis adam 17 protease 1.7443 0.9846 1
Brugia malayi Hemopexin family protein 0.2468 0.1253 0.2703
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.6825 0.3753 0.3795
Loa Loa (eye worm) hypothetical protein 0.2166 0.108 0.1466
Loa Loa (eye worm) hypothetical protein 0.1799 0.0869 0.118
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2191 0.1094 0.5
Loa Loa (eye worm) hypothetical protein 1.3126 0.7369 1
Brugia malayi Matrixin family protein 0.1799 0.0869 0.1856
Brugia malayi hypothetical protein 0.0627 0.0197 0.0374
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.9508 0.5293 0.528
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0343 0.0034 0.0007
Brugia malayi ADAMTS-like protease 0.037 0.005 0.0049
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.8237 0.4564 1
Loa Loa (eye worm) matrixin family protein 0.3989 0.2126 0.2885
Loa Loa (eye worm) reprolysin 0.0343 0.0034 0.0047
Loa Loa (eye worm) hypothetical protein 0.0755 0.027 0.0367
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0343 0.0034 0.0007
Loa Loa (eye worm) hypothetical protein 0.0343 0.0034 0.0047
Loa Loa (eye worm) hypothetical protein 0.0359 0.0043 0.0059
Loa Loa (eye worm) matrixin family protein 0.4634 0.2496 0.3388
Loa Loa (eye worm) matrix metalloproteinase 0.1799 0.0869 0.118
Brugia malayi angiogenesis inhibito 0.037 0.005 0.0049
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.8469 0.4697 0.4756
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.1879 0.0916 0.0905
Brugia malayi ADAM-TS Spacer 1 family protein 0.0755 0.027 0.0536
Brugia malayi Matrixin family protein 0.1799 0.0869 0.1856
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.8469 0.4697 0.4756
Schistosoma mansoni ADAM17 peptidase (M12 family) 1.7443 0.9846 1
Mycobacterium ulcerans hydrolase 0.2191 0.1094 0.5
Echinococcus granulosus adam 0.0627 0.0197 0.017
Loa Loa (eye worm) hypothetical protein 0.1799 0.0869 0.118
Onchocerca volvulus Matrilysin homolog 0.4357 0.2337 1
Onchocerca volvulus 0.2468 0.1253 0.2616
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.6825 0.3753 0.3736
Brugia malayi Matrixin family protein 0.1799 0.0869 0.1856

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) 0 Cytotoxicity against human A549 cells by MTT assay ChEMBL. 16905317
IC50 (ADMET) 0 Cytotoxicity against human BGC823 cells by MTT assay ChEMBL. 16905317
IC50 (ADMET) 0 Cytotoxicity against human HGC27 cells by MTT assay ChEMBL. 16905317

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.

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