Detailed information for compound 1746745

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 703.816 | Formula: C37H53NO12
  • H donors: 6 H acceptors: 7 LogP: 0.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1c(OC)cc(cc1OC)C(=O)OC1CC[C@@]2(C3[C@]1(O)O[C@]12C[C@@]2([C@@](C1CC3)(O)CC([C@@]1(C2CN2CC(C)CCC2[C@]1(C)O)O)O)O)C
  • InChi: 1S/C37H53NO12/c1-19-7-10-26-32(3,41)36(44)25(17-38(26)16-19)34(43)18-35-24(33(34,42)15-27(36)39)9-8-23-31(35,2)12-11-28(37(23,45)50-35)49-30(40)20-13-21(46-4)29(48-6)22(14-20)47-5/h13-14,19,23-28,39,41-45H,7-12,15-18H2,1-6H3/t19?,23?,24?,25?,26?,27?,28?,31-,32+,33-,34-,35-,36-,37+/m1/s1
  • InChiKey: FBHLLEDFRJCBDS-FFNQHNRASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0016 1 0.5
Brugia malayi hypothetical protein 0.0016 1 1
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0016 1 1
Echinococcus granulosus usherin 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Echinococcus granulosus anosmin 1 0.0016 1 0.5
Echinococcus granulosus Netrin receptor DCC 0.0016 1 0.5
Schistosoma mansoni cell adhesion molecule 0.0016 1 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0016 1 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Schistosoma mansoni hypothetical protein 0.0016 1 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 1 1
Schistosoma mansoni titin 0.0016 1 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0016 1 1
Echinococcus granulosus anosmin 1 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Schistosoma mansoni hemicentin 0.0016 1 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0016 1 0.5
Schistosoma mansoni factor for adipocyte differentiation 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Onchocerca volvulus 0.0016 1 0.5
Brugia malayi protein unc-22 0.0016 1 1
Echinococcus multilocularis Netrin receptor DCC 0.0016 1 0.5
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis usherin 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Brugia malayi SPRY domain containing protein 0.0016 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Leishmania major hypothetical protein, conserved 0.0016 1 1
Echinococcus granulosus G1Y162 protein 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus granulosus neuroglian 0.0016 1 0.5
Echinococcus granulosus roundabout 2 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0016 1 0.5
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0016 1 0.5
Echinococcus multilocularis anosmin 1 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Echinococcus granulosus anosmin 1 0.0016 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0016 1 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 32 0.0016 1 1
Onchocerca volvulus 0.0016 1 0.5
Echinococcus granulosus fibronectin type III domain-containing protein 0.0016 1 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 30. 0.0016 1 1
Onchocerca volvulus 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Schistosoma mansoni cell adhesion molecule 0.0016 1 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0016 1 1
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Loa Loa (eye worm) lethal protein 805 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Onchocerca volvulus 0.0016 1 0.5
Echinococcus multilocularis Fibronectin, type III 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Schistosoma mansoni cell adhesion molecule 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0016 1 1
Schistosoma mansoni nephrin 0.0016 1 0.5
Schistosoma mansoni myosin-binding protein-related 0.0016 1 0.5
Brugia malayi myotactin form A 0.0016 1 1
Echinococcus multilocularis roundabout 2 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Brugia malayi Lethal protein 805 0.0016 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0016 1 1
Echinococcus granulosus EG95 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0016 1 1
Schistosoma mansoni protein tyrosine phosphatase 0.0016 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Schistosoma mansoni ephrin receptor 0.0016 1 0.5
Echinococcus multilocularis titin 0.0016 1 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0016 1 1
Echinococcus multilocularis roundabout 2 0.0016 1 0.5
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0016 1 0.5
Echinococcus multilocularis titin 0.0016 1 0.5
Brugia malayi Protein-tyrosine phosphatase 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus granulosus titin 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis anosmin 1 0.0016 1 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0016 1 0.5
Echinococcus multilocularis fibronectin type III domain-containing protein 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Brugia malayi myotactin form B 0.0016 1 1
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0016 1 1
Onchocerca volvulus 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Schistosoma mansoni titin 0.0016 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Schistosoma mansoni cell adhesion molecule 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.0016 1 0.5
Schistosoma mansoni hypothetical protein 0.0016 1 0.5
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0016 1 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0016 1 0.5
Echinococcus multilocularis Netrin receptor DCC 0.0016 1 0.5
Echinococcus granulosus nephrin 0.0016 1 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0016 1 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 1 1
Onchocerca volvulus 0.0016 1 0.5
Schistosoma mansoni tripartite motif protein trim9 0.0016 1 0.5
Echinococcus multilocularis anosmin 1 0.0016 1 0.5
Echinococcus granulosus cell adhesion molecule 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis transfer RNA-Phe 0.0016 1 0.5
Brugia malayi Lethal protein 805 0.0016 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0016 1 0.5
Schistosoma mansoni factor for adipocyte differentiation 0.0016 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0016 1 0.5
Echinococcus multilocularis Fibronectin type III domain containing protein 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0016 1 1
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0016 1 1
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0016 1 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0016 1 1
Echinococcus multilocularis cell adhesion molecule 0.0016 1 0.5
Echinococcus multilocularis roundabout 2 0.0016 1 0.5
Brugia malayi hypothetical protein 0.0016 1 1
Schistosoma mansoni cell adhesion molecule 0.0016 1 0.5
Echinococcus granulosus contactin 0.0016 1 0.5
Schistosoma mansoni nephrin 0.0016 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0016 1 0.5
Loa Loa (eye worm) projectin 0.0016 1 1
Loa Loa (eye worm) myotactin form A 0.0016 1 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0016 1 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 1 1
Echinococcus multilocularis neuroglian 0.0016 1 0.5
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0016 1 0.5
Echinococcus granulosus roundabout 2 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Loa Loa (eye worm) CAMK protein kinase 0.0016 1 1
Echinococcus granulosus Netrin receptor DCC 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0016 1 1
Brugia malayi Fibronectin type III domain containing protein 0.0016 1 1
Schistosoma mansoni neuroglian 0.0016 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Echinococcus granulosus Fibronectin type III 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Loa Loa (eye worm) UNCoordinated family member 0.0016 1 1
Schistosoma mansoni factor for adipocyte differentiation 0.0016 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 1 1
Echinococcus granulosus Fibronectin type III domain containing protein 0.0016 1 0.5
Echinococcus granulosus titin 0.0016 1 0.5
Onchocerca volvulus 0.0016 1 0.5
Echinococcus granulosus roundabout 2 0.0016 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0016 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0016 1 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0016 1 1
Schistosoma mansoni hypothetical protein 0.0016 1 0.5
Schistosoma mansoni titin 0.0016 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference

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

No literature references available for this target.

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