Detailed information for compound 2073605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.614 | Formula: C30H36N2O10
  • H donors: 8 H acceptors: 8 LogP: -1.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCc1cc2CC(Cc2cc1C(O)C)NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O
  • InChi: 1S/C30H36N2O10/c1-3-14-8-15-9-17(10-16(15)11-20(14)13(2)33)31-12-21(34)18-4-6-22(24-19(18)5-7-23(35)32-24)41-30-27(38)25(36)26(37)28(42-30)29(39)40/h4-8,11,13,17,21,25-28,30-31,33-34,36-38H,3,9-10,12H2,1-2H3,(H,32,35)(H,39,40)/t13?,17?,21-,25-,26-,27+,28-,30+/m0/s1
  • InChiKey: BVTBCVRDIGHXMX-HNGGEHJHSA-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 Blood coagulation inhibitor Disintegrin 0.1624 0.3268 0.4698
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0543 0.1005 0.1856
Onchocerca volvulus Matrilysin homolog 0.093 0.1816 0.4146
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0143 0.0168 0.0748
Onchocerca volvulus Matrilysin homolog 0.2115 0.4297 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1133 0.224 1
Chlamydia trachomatis UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase 0.2042 0.4143 1
Loa Loa (eye worm) hypothetical protein 0.093 0.1816 0.1768
Brugia malayi Matrixin family protein 0.093 0.1816 0.3323
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.336 0.6903 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0303 0.0503 0.0665
Brugia malayi Matrixin family protein 0.093 0.1816 0.3323
Echinococcus granulosus nmda type glutamate receptor 0.0099 0.0076 0.0043
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0258 0.0409 0.1165
Loa Loa (eye worm) hypothetical protein 0.0303 0.0503 0.0447
Echinococcus granulosus adam 0.0543 0.1005 0.1397
Brugia malayi Disintegrin family protein 0.029 0.0476 0.0029
Echinococcus granulosus adam 17 protease 0.2814 0.5759 0.8331
Loa Loa (eye worm) matrixin family protein 0.2063 0.4187 0.4153
Onchocerca volvulus 0.1245 0.2474 0.5699
Onchocerca volvulus Matrix metalloproteinase homolog 0.2063 0.4187 0.974
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0303 0.0503 0.0884
Brugia malayi Matrixin family protein 0.093 0.1816 0.3323
Loa Loa (eye worm) hypothetical protein 0.1133 0.224 0.2195
Schistosoma mansoni hypothetical protein 0.1245 0.2474 0.4705
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0087 0.0051 0.0006
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0115 0.011 0.0492
Echinococcus multilocularis nmda type glutamate receptor 0.0174 0.0232 0.0271
Loa Loa (eye worm) hypothetical protein 0.0983 0.1926 0.1878
Brugia malayi Hemopexin family protein 0.1245 0.2474 0.4942
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0143 0.0168 0.0748
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.1324 0.264 0.3783
Schistosoma mansoni dihydroceramide desaturase 0.029 0.0476 0.0831
Loa Loa (eye worm) hypothetical protein 0.0484 0.0881 0.0827
Loa Loa (eye worm) hypothetical protein 0.024 0.0371 0.0314
Echinococcus multilocularis glutamate receptor NMDA 0.0087 0.005 0.0005
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.1204 0.2389 0.4733
Echinococcus multilocularis disintegrin and metalloproteinase 0.029 0.0476 0.0626
Loa Loa (eye worm) matrixin family protein 0.2227 0.4532 0.4499
Loa Loa (eye worm) matrix metalloproteinase 0.093 0.1816 0.1768
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.255 0.5207 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0305 0.0508 0.0894
Treponema pallidum penicillin-binding protein (pbp-2) 0.0258 0.0409 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.336 0.6903 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1133 0.224 0.4366
Brugia malayi Matrixin family protein 0.2227 0.4532 1
Onchocerca volvulus 0.093 0.1816 0.4146
Echinococcus granulosus disintegrin and metalloproteinase 0.029 0.0476 0.0626
Echinococcus granulosus glutamate receptor NMDA 0.0087 0.005 0.0005
Brugia malayi ADAM-TS Spacer 1 family protein 0.0484 0.0881 0.1025
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0983 0.1926 0.3642
Mycobacterium leprae PROBABLE HYDROLASE 0.1133 0.224 1
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0303 0.0503 0.0665
Echinococcus multilocularis nmda type glutamate receptor 0.0099 0.0076 0.0043
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.1324 0.264 0.5027
Echinococcus multilocularis adam 17 protease 0.255 0.5207 0.7525
Mycobacterium ulcerans hydrolase 0.1133 0.224 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.1624 0.3268 0.4698
Brugia malayi hypothetical protein 0.0543 0.1005 0.1329
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0258 0.0409 0.1825
Loa Loa (eye worm) reprolysin 0.0303 0.0503 0.0447
Echinococcus multilocularis adam 0.0543 0.1005 0.1397
Brugia malayi Matrixin family protein 0.093 0.1816 0.3323
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0303 0.0503 0.0884
Loa Loa (eye worm) hypothetical protein 0.093 0.1816 0.1768
Echinococcus granulosus a disintegrin and metalloproteinase with 0.1324 0.264 0.3783
Trichomonas vaginalis conserved hypothetical protein 0.0258 0.0409 0.5
Loa Loa (eye worm) hypothetical protein 0.0279 0.0452 0.0396
Echinococcus granulosus nmda type glutamate receptor 0.0174 0.0232 0.0271
Schistosoma mansoni glutamate receptor NMDA 0.0124 0.0127 0.0156

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 5.78 % AUC (0 to 24 hrs) in healthy human serum treated with [14C]indacaterol at 800 ug, po as single dose by HPLC analysis relative to total radioactivity ChEMBL. 22648561

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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