Detailed information for compound 1986888

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 873.391 | Formula: C48H49ClN6O8
  • H donors: 6 H acceptors: 6 LogP: 5.41 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1cc(NC(=O)c2cccc(c2)N(C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2c2ccccc2)C)c(cc1CNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)Cl
  • InChi: 1S/C48H49ClN6O8/c1-54(45(59)21-24-55-22-19-34(20-23-55)63-48(61)52-39-14-7-6-13-35(39)30-9-4-3-5-10-30)33-12-8-11-31(25-33)47(60)51-40-27-43(62-2)32(26-38(40)49)28-50-29-42(57)36-15-17-41(56)46-37(36)16-18-44(58)53-46/h3-18,25-27,34,42,50,56-57H,19-24,28-29H2,1-2H3,(H,51,60)(H,52,61)(H,53,58)/t42-/m0/s1
  • InChiKey: FZESBWXQNCWDRI-WBCKFURZSA-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 cholinergic receptor, muscarinic 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
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) NNMT/PNMT/TEMT family protein 0.2009 1 1
Loa Loa (eye worm) hypothetical protein 0.2009 1 1
Loa Loa (eye worm) hypothetical protein 0.2009 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding assay using muscarinic receptors. ChEMBL. No reference
Ki (binding) = 0.2 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell membranes stably expressing either the hM1, hM2, hM3, hM4 or hM5 muscarinic subtype were diluted in assay buffer to the following specific target protein concentrations (ug/well): 10 ug for hM1, 10-15 ug for hM2, 10-20 ug for hM3, 10-20 ug for hM4, and 10-12 ug for hM5 to get similar signals (cpm). The membranes were briefly homogenized using a Polytron tissue disruptor (10 seconds) prior to assay plate addition.Saturation binding studies for determining KD values of the radioligand were performed using L-[N-methyl-3H]scopolamine methyl chloride ([3H]-NMS) (TRK666, 84.0 Ci/mmol, Amersham Pharmacia Biotech, Buckinghamshire, England) at concentrations ranging from 0.001 nM to 20 nM.Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM. ChEMBL. No reference
Ki (binding) = 0.2 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell membranes stably expressing either the hM1, hM2, hM3, hM4 or hM5 muscarinic subtype were diluted in assay buffer to the following specific target protein concentrations (ug/well): 10 ug for hM1, 10-15 ug for hM2, 10-20 ug for hM3, 10-20 ug for hM4, and 10-12 ug for hM5 to get similar signals (cpm). The membranes were briefly homogenized using a Polytron tissue disruptor (10 seconds) prior to assay plate addition.Saturation binding studies for determining KD values of the radioligand were performed using L-[N-methyl-3H]scopolamine methyl chloride ([3H]-NMS) (TRK666, 84.0 Ci/mmol, Amersham Pharmacia Biotech, Buckinghamshire, England) at concentrations ranging from 0.001 nM to 20 nM.Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM. ChEMBL. No reference
Ki (binding) = 0.2 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding assay using muscarinic receptors. 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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