Detailed information for compound 1803578

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.467 | Formula: C20H23NO2S
  • H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](Cc1ccc(cc1)c1ccccc1)SC(=O)[C@H](NC(=O)C)C
  • InChi: 1S/C20H23NO2S/c1-14(24-20(23)15(2)21-16(3)22)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
  • InChiKey: XOLFQHMHJUCOAL-LSDHHAIUSA-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
Pseudomonas aeruginosa Beta-lactamase Starlite/ChEMBL No references

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
Loa Loa (eye worm) hypothetical protein 0.0178 0.1402 0.1402
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0128 0.0884 0.1552
Echinococcus multilocularis GPCR, family 2 0.0078 0.0361 0.0438
Echinococcus multilocularis Furin 1 0.014 0.1001 0.1214
Brugia malayi Myb-like DNA-binding domain containing protein 0.0173 0.135 0.135
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0128 0.0884 0.1552
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0051 0.0081 0.0911
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0115 0.0744 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0213 0.1765 0.214
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.014 0.1001 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.014 0.1001 0.1032
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0043 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0213 0.1765 0.214
Loa Loa (eye worm) hypothetical protein 0.0213 0.1765 0.1765
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0078 0.0361 0.0438
Schistosoma mansoni hypothetical protein 0.0078 0.0361 0.0634
Loa Loa (eye worm) hypothetical protein 0.0231 0.1952 0.1952
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0043 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0359 0.3284 1
Mycobacterium tuberculosis Probable peptidase 0.0051 0.0081 0.1082
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0051 0.0081 0.0911
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0051 0.0081 0.1082
Chlamydia trachomatis protoporphyrinogen oxidase 0.0043 0 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0257 0.2223 0.3903
Brugia malayi endoprotease bli-4 precursor 0.0591 0.5694 0.5694
Loa Loa (eye worm) hypothetical protein 0.0232 0.196 0.196
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0051 0.0081 0.0911
Brugia malayi latrophilin 2 splice variant baaae 0.0169 0.1302 0.1302
Loa Loa (eye worm) proprotein convertase 2 0.014 0.1001 0.1001
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.014 0.1001 0.1032
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0043 0 0.5
Trypanosoma cruzi oligopeptidase b 0.0051 0.0081 0.0911
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0078 0.0361 0.0438
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0216 0.1794 0.2175
Brugia malayi amine oxidase, flavin-containing family protein 0.0061 0.0187 0.0187
Echinococcus granulosus neuropeptide receptor 0.0216 0.1794 0.2175
Echinococcus granulosus furin 0.0591 0.5694 0.6904
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0359 0.3284 1
Echinococcus granulosus Furin 1 0.014 0.1001 0.1214
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0043 0 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0051 0.0081 1
Trypanosoma cruzi prolyl endopeptidase 0.0128 0.0884 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0837 0.8247 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0078 0.0361 0.0361
Echinococcus granulosus GPCR family 2 0.0078 0.0361 0.0438
Brugia malayi neuroendocrine convertase 1 precursor 0.0372 0.3411 0.3411
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.0081 1
Loa Loa (eye worm) endoprotease bli-4 0.0591 0.5694 0.5694
Schistosoma mansoni hypothetical protein 0.0078 0.0361 0.0634
Loa Loa (eye worm) hypothetical protein 0.0173 0.135 0.135
Loa Loa (eye worm) hypothetical protein 0.0128 0.0884 0.0884
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0359 0.3284 0.3982
Schistosoma mansoni hypothetical protein 0.0078 0.0361 0.0634
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0359 0.3284 0.3982
Leishmania major oligopeptidase b 0.0051 0.0081 0.0911
Schistosoma mansoni hypothetical protein 0.0078 0.0361 0.0634
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.014 0.1001 0.1758
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis prolyl endopeptidase 0.0128 0.0884 0.1072
Trypanosoma cruzi oligopeptidase b 0.0051 0.0081 0.0911
Toxoplasma gondii prolyl endopeptidase 0.0128 0.0884 1
Onchocerca volvulus 0.0231 0.1952 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.014 0.1001 0.1032
Brugia malayi prolyl oligopeptidase family protein 0.0128 0.0884 0.0884
Loa Loa (eye worm) hypothetical protein 0.0061 0.0187 0.0187
Schistosoma mansoni hypothetical protein 0.0169 0.1302 0.2287
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0128 0.0884 1
Brugia malayi SWIRM domain containing protein 0.0231 0.1952 0.1952
Brugia malayi Calcitonin receptor-like protein seb-1 0.0247 0.2114 0.2114
Schistosoma mansoni hypothetical protein 0.0114 0.0738 0.1297
Echinococcus multilocularis neuroendocrine convertase 2 0.0372 0.3411 0.4136
Echinococcus multilocularis G protein coupled receptor 139 0.0216 0.1794 0.2175
Loa Loa (eye worm) hypothetical protein 0.1006 1 1
Trypanosoma brucei prolyl endopeptidase 0.0128 0.0884 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0213 0.1765 0.3099
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0078 0.0361 0.0361
Brugia malayi proprotein convertase 2 0.0372 0.3411 0.3411
Giardia lamblia High cysteine membrane protein Group 2 0.022 0.1833 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0361 0.0361
Brugia malayi celfurPC protein 0.0477 0.4506 0.4506
Loa Loa (eye worm) hypothetical protein 0.0169 0.1302 0.1302
Echinococcus multilocularis 0.0477 0.4506 0.5463
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0247 0.2114 0.2114
Onchocerca volvulus CoRest homolog 0.0178 0.1402 0.4851
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0591 0.5694 1
Schistosoma mansoni neuropeptide receptor 0.0216 0.1794 0.3151
Brugia malayi Latrophilin receptor protein 2 0.0078 0.0361 0.0361
Plasmodium falciparum protoporphyrinogen oxidase 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0591 0.5694 0.5694
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0837 0.8247 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.014 0.1001 0.1032
Echinococcus granulosus prolyl endopeptidase 0.0128 0.0884 0.1072
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.014 0.1001 0.1032
Loa Loa (eye worm) hypothetical protein 0.0213 0.1765 0.1765
Echinococcus granulosus neuroendocrine convertase 2 0.0372 0.3411 0.4136

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.745 Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase 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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