Detailed information for compound 224172

Basic information

Technical information
  • TDR Targets ID: 224172
  • Name: but-2-ynyl N-(5-chloro-2-hydroxyphenyl)carbam ate
  • MW: 239.655 | Formula: C11H10ClNO3
  • H donors: 2 H acceptors: 2 LogP: 2.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCOC(=O)Nc1cc(Cl)ccc1O
  • InChi: 1S/C11H10ClNO3/c1-2-3-6-16-11(15)13-9-7-8(12)4-5-10(9)14/h4-5,7,14H,6H2,1H3,(H,13,15)
  • InChiKey: HPFRKXBBRFOAPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • but-2-ynyl N-(5-chloro-2-hydroxy-phenyl)carbamate
  • N-(5-chloro-2-hydroxyphenyl)carbamic acid but-2-ynyl ester
  • N-(5-chloro-2-hydroxy-phenyl)carbamic acid but-2-ynyl ester

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
Brugia malayi hypothetical protein 0.0275 0.7282 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0235 0.5942 0.6384
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0336 0.9308 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0235 0.5942 1
Schistosoma mansoni d-amino acid oxidase 0.0336 0.9308 1
Trichomonas vaginalis glucosylceramidase, putative 0.0235 0.5942 1
Trichomonas vaginalis glucosylceramidase, putative 0.0235 0.5942 1
Loa Loa (eye worm) hypothetical protein 0.0336 0.9308 1
Trichomonas vaginalis glucosylceramidase, putative 0.0163 0.3513 0.1027
Onchocerca volvulus 0.0275 0.7282 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0308 0.8371 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0357 1 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0336 0.9308 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0235 0.5942 1
Trichomonas vaginalis glucosylceramidase, putative 0.0235 0.5942 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.7282 0.7824
Trichomonas vaginalis glucosylceramidase, putative 0.0163 0.3513 0.1027
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0235 0.5942 0.816
Trichomonas vaginalis glucosylceramidase, putative 0.0235 0.5942 1

Activities

Activity type Activity value Assay description Source Reference
Kp (ADMET) = 5.93 s-1 Compound was evaluated for its rate constant (Kp) which are average values of Kobs measured in the pH range 10-11 at 25 degree C (micro = 0.5 M ). ChEMBL. 7562932
pKa = 14.16 Compound was evaluated for pKa ChEMBL. 7562932
T1/2 (ADMET) = 33990 day Compound was evaluated for its hydrolysis half life obtained from the relation Kobs was measured in a pH 7.4 phosphate buffer at 37 degree C (micro = 0.5 M ). ChEMBL. 7562932
T1/2 (ADMET) 0 s Half life period of the compound was determined in human plasma at 37 degree centigrade temperature (pH 7.4); ND means no data ChEMBL. No reference
T1/2 (ADMET) 0 s Half life period of the compound was determined in rat plasma at 37 degree centigrade temperature (pH 7.4); ND means no data ChEMBL. No reference
T1/2 (ADMET) = 33990 s Half life period of the compound was determined in phosphate buffer at pH 7.4 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

1 literature reference was collected for this gene.

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