Detailed information for compound 303366

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.453 | Formula: C19H30N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C1CCc2c(C1)cccc2O)CCCNC(=O)OCC
  • InChi: 1S/C19H30N2O3/c1-3-12-21(13-6-11-20-19(23)24-4-2)16-9-10-17-15(14-16)7-5-8-18(17)22/h5,7-8,16,22H,3-4,6,9-14H2,1-2H3,(H,20,23)
  • InChiKey: SVTNHUIMXHANJW-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.007 0 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.007 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.007 0 0.5
Leishmania major hypothetical protein, conserved 0.007 0 0.5
Mycobacterium ulcerans esterase LipO 0.007 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.007 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.007 0 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.007 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.007 0 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.007 0 0.5
Mycobacterium ulcerans lipase LipU 0.007 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.416 1 1
Mycobacterium ulcerans lipase LipH 0.007 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.007 0 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.007 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.007 0 0.5
Mycobacterium ulcerans hypothetical protein 0.007 0 0.5
Mycobacterium leprae Possible lipase LipU 0.007 0 0.5
Trichomonas vaginalis Esterase, putative 0.007 0 0.5
Trichomonas vaginalis Esterase, putative 0.007 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.007 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.007 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.007 0 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.007 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.416 1 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.416 1 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.007 0 0.5
Leishmania major ecotin, putative 0.007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.416 1 1
Mycobacterium ulcerans lipase/esterase LipN 0.007 0 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.007 0 0.5
Mycobacterium ulcerans esterase LipW 0.007 0 0.5
Mycobacterium ulcerans esterase LipC 0.007 0 0.5
Mycobacterium ulcerans lipase LipU 0.007 0 0.5
Onchocerca volvulus 0.007 0 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.007 0 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.007 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.416 1 1
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.007 0 0.5
Brugia malayi aryl-acylamidase 0.007 0 0.5
Mycobacterium ulcerans esterase/lipase 0.007 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.007 0 0.5
Trichomonas vaginalis Esterase, putative 0.007 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.007 0 0.5
Mycobacterium ulcerans lipase LipI 0.007 0 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.007 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 5 hr Compound was evaluated for the contralateral turning in 6-hydroxy-dopamine-lesioned rats administered intraperitoneally at the dose 1 mg/kg ChEMBL. 3712381
IC50 (binding) = 77 nM Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine from dopamine receptor. ChEMBL. 3712381
IC50 (binding) = 525 nM Dopamine receptor binding affinity by displacing the radioligand [3H]-spiroperidol from dopamine receptor. ChEMBL. 3712381
Max intensity (functional) = 10.4 turns min-1 Compound was evaluated for the contralateral turning in 6-hydroxy-dopamine-lesioned rats administered intraperitoneally at the dose 1 mg/kg ChEMBL. 3712381
Total turnings (functional) = 1216 Compound was evaluated for the contralateral turning in 6-hydroxy-dopamine-lesioned rats administered intraperitoneally at the dose 1 mg/kg ChEMBL. 3712381

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

1 literature reference was collected for this gene.

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