Detailed information for compound 312418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 723.915 | Formula: C40H53NO9S
  • H donors: 4 H acceptors: 5 LogP: 3.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@]12C[C@H]3OC4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(CO)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SC[C@@H](N1)CC(=O)c1ccccc1)C
  • InChi: 1S/C40H53NO9S/c1-23-17-39(41-27(20-51-39)16-31(44)24-6-4-3-5-7-24)40(46)35(48-23)49-32-15-26-8-9-30-29(37(26,21-42)18-33(32)50-40)10-12-36(2)28(11-13-38(30,36)22-43)25-14-34(45)47-19-25/h3-7,14,23,26-30,32-33,35,41-43,46H,8-13,15-22H2,1-2H3/t23-,26+,27+,28-,29+,30-,32-,33-,35+,36-,37-,38+,39+,40?/m1/s1
  • InChiKey: BYTWOMUBXUMKOE-GYPJKZFISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 multilocularis nmda type glutamate receptor 0.2261 0.6545 0.6371
Loa Loa (eye worm) integrin alpha pat-2 0.0704 0.1188 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.1173 0.2803 0.244
Echinococcus multilocularis glutamate receptor NMDA 0.2092 0.5964 0.5761
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0844 0.167 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0457 0.0337 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0844 0.167 0.5
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0539 0.0623 0.033
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0844 0.167 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0844 0.167 0.5
Echinococcus granulosus nmda type glutamate receptor 0.2261 0.6545 0.6371
Echinococcus multilocularis nmda type glutamate receptor 0.3266 1 1
Schistosoma mansoni glutamate receptor NMDA 0.259 0.7678 0.8501
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.2967 0.8972 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0844 0.167 0.5
Echinococcus granulosus glutamate receptor NMDA 0.2092 0.5964 0.5761
Chlamydia trachomatis glutamine binding protein 0.0844 0.167 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 nM Concentration required for 50% growth inhibition of NaK activity in porcine cerebral cortex; (not determined) ChEMBL. 15689169
IC50 (functional) = 4 nM Concentration required for 50% growth inhibition of human Hs 683 cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 4 nM Concentration required for 50% growth inhibition of human A549 cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 4 nM Concentration required for 50% growth inhibition of human A549 cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 18 nM Concentration required for 50% growth inhibition of human LoVo cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 18 nM Concentration required for 50% growth inhibition of human LoVo cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 38 nM Concentration required for 50% growth inhibition of human U373 cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 38 nM Concentration required for 50% growth inhibition of human U373 cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 44 nM Concentration required for 50% growth inhibition of human HCT-15 cancer cell lines after 3 days of culture ChEMBL. 15689169
IC50 (functional) = 44 nM Concentration required for 50% growth inhibition of human HCT-15 cancer cell lines after 3 days of culture ChEMBL. 15689169
MTD (functional) = 80 mg kg-1 Maximum tolerated dose of the compound was determined after intraperitoneal administration in mouse (period of 28 days) ChEMBL. 15689169
MTD (functional) = 80 mg kg-1 Maximum tolerated dose of the compound was determined after intraperitoneal administration in mouse (period of 28 days) ChEMBL. 15689169

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15689169

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.