Detailed information for compound 34047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.402 | Formula: C19H17F4NO2S
  • H donors: 1 H acceptors: 1 LogP: 5.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(\C(F)(F)F)/c1ccc(cc1)Sc1cc(F)cc(c1)C1CCOCC1
  • InChi: 1S/C19H17F4NO2S/c20-15-9-14(12-5-7-26-8-6-12)10-17(11-15)27-16-3-1-13(2-4-16)18(24-25)19(21,22)23/h1-4,9-12,25H,5-8H2/b24-18-
  • InChiKey: PJRQJONCVNTKQG-MOHJPFBDSA-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 lipase/esterase LipN 0.0137 0 0.5
Mycobacterium ulcerans esterase LipW 0.0137 0 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0137 0 0.5
Loa Loa (eye worm) hypothetical protein 0.8075 1 1
Leishmania major ecotin, putative 0.0137 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0137 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.8075 1 1
Brugia malayi aryl-acylamidase 0.0137 0 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0137 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.8075 1 1
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0137 0 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0137 0 0.5
Onchocerca volvulus 0.0137 0 0.5
Mycobacterium ulcerans lipase LipU 0.0137 0 0.5
Mycobacterium ulcerans esterase LipC 0.0137 0 0.5
Mycobacterium ulcerans esterase/lipase 0.0137 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0137 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0137 0 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0137 0 0.5
Mycobacterium ulcerans lipase LipI 0.0137 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0137 0 0.5
Trichomonas vaginalis Esterase, putative 0.0137 0 0.5
Leishmania major hypothetical protein, conserved 0.0137 0 0.5
Mycobacterium ulcerans esterase LipO 0.0137 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0137 0 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0137 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0137 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0137 0 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0137 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0137 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0137 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0137 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0137 0 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0137 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0137 0 0.5
Mycobacterium ulcerans lipase LipH 0.0137 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.8075 1 1
Mycobacterium ulcerans lipase LipU 0.0137 0 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0137 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.8075 1 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0137 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0137 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0137 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0137 0 0.5
Trichomonas vaginalis Esterase, putative 0.0137 0 0.5
Trichomonas vaginalis Esterase, putative 0.0137 0 0.5
Mycobacterium leprae Possible lipase LipU 0.0137 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.28 uM In vitro inhibitory activity against LTB4 synthesis in A-23,187 stimulated human whole blood (HB1). ChEMBL. No reference
IC50 (functional) = 0.28 uM In vitro inhibitory activity against LTB4 synthesis in A-23,187 stimulated human whole blood (HB1). ChEMBL. No reference
pKa = 7.68 pKa value of the compound was evaluated ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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