Detailed information for compound 284615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.339 | Formula: C14H15NO2S
  • H donors: 0 H acceptors: 2 LogP: 2.03 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CSC(=O)[C@H]2N(C1=O)Cc1ccccc1C2
  • InChi: 1S/C14H15NO2S/c1-9-8-18-14(17)12-6-10-4-2-3-5-11(10)7-15(12)13(9)16/h2-5,9,12H,6-8H2,1H3/t9-,12+/m1/s1
  • InChiKey: GWSDRJYGBYCJNK-SKDRFNHKSA-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
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.555 1 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0544 0 0.5
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.3214 0.5333 0.4025
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0544 0 0.5
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.555 1 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0544 0 0.5
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0544 0 0.5
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0544 0 0.5
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0544 0 0.5
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0544 0 0.5
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.555 1 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.3214 0.5333 0.4025
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.555 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.555 1 1
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.3214 0.5333 0.4025
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.3214 0.5333 0.5333
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.164 0.2189 0.2189
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.164 0.2189 0.2189
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0544 0 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.164 0.2189 0.2189
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.3214 0.5333 0.5333
Leishmania major folylpolyglutamate synthetase 0.0544 0 0.5
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0544 0 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.0409 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0544 0 0.5
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.164 0.2189 0.2189
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.164 0.2189 0.2189
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0544 0 0.5
Schistosoma mansoni folylpolyglutamate synthase 0.0544 0 0.5
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0544 0 0.5
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.3214 0.5333 0.5333
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.0409 1

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 10 min The time to 50% recovery of the angiotensin I response was measured after po administration of the compound at 0.3 mg/kg; 10-30 ChEMBL. 3009814
Duration (functional) = 10 min The time to 50% recovery of the angiotensin I response was measured after po administration of the compound at 0.3 mg/kg ChEMBL. 3009814
Duration (functional) = 10 min The time to 50% recovery of the angiotensin I response was measured after po administration of the compound at 0.3 mg/kg; 10-30 ChEMBL. 3009814
Duration (functional) = 15 min Time taken by the compound to change arterial pressure outside the control area at a dose of 100mg/kg, po; 15->24 ChEMBL. 3009814
I50 (binding) = 0.012 uM In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung ChEMBL. 3009814
IC50 (binding) = 0.012 uM In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung ChEMBL. 3009814
Inhibition (functional) = 15 % Percentage inactivation of the angiotensin I induced vasopressor response in normotensive conscious rats after po administration at dose 0.3 mg/kg; 15-17 ChEMBL. 3009814
Inhibition (functional) = 45 % Percentage inactivation of the angiotensin I induced vasopressor response in normotensive conscious rats after po administration at dose 0.3 mg/kg; 45-50 ChEMBL. 3009814
Inhibition (functional) = 45 % Percentage inactivation of the angiotensin I induced vasopressor response in normotensive conscious rats after po administration at dose 0.3 mg/kg; 45-50 ChEMBL. 3009814
MAP (functional) = -27 % Maximum percent change in mean arterial pressure by the compound over control after po administration at 100 mg/kg dosage; -(-27-45) ChEMBL. 3009814

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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