Detailed information for compound 1800944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.863 | Formula: C17H20ClNO4S
  • H donors: 3 H acceptors: 4 LogP: 1.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)S[C@H]1CC[C@@H]2[C@H](C1)C[C@H](NC2)C(=O)O)C(=O)O
  • InChi: 1S/C17H20ClNO4S/c18-11-2-4-13(16(20)21)15(7-11)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23)/t9-,10+,12-,14-/m0/s1
  • InChiKey: YGQUWMQYUYJEOL-QPPBUOOMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0367 1 1
Echinococcus multilocularis NMDA receptor 0.0049 0.0693 0.4883
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0367 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0367 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0367 1 1
Schistosoma mansoni glutamate receptor kainate 0.003 0.016 0.1274
Echinococcus multilocularis glutamate receptor 2 0.0036 0.0328 0.231
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0367 1 1
Brugia malayi Glutamate receptor 1 precursor 0.003 0.016 1
Schistosoma mansoni glutamate receptor AMPA 0.003 0.016 0.1274
Schistosoma mansoni glutamate receptor AMPA 0.003 0.016 0.1274
Leishmania major oxidoreductase-like protein 0.0029 0.0112 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0073 0.1419 1
Schistosoma mansoni glutamate receptor kainate 0.0068 0.1251 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0073 0.1419 1
Brugia malayi Glutamate receptor 2 precursor 0.003 0.016 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0029 0.0112 0.0112
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0029 0.0112 0.0112
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0029 0.0112 1
Mycobacterium ulcerans short chain dehydrogenase 0.0029 0.0112 0.0112
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0073 0.1419 1
Onchocerca volvulus 0.0029 0.0112 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0049 0.0693 0.4883
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0049 0.0693 0.4883
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0367 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0049 0.0693 0.4883
Trypanosoma brucei oxidoreductase-like protein 0.0029 0.0112 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0029 0.0112 0.0112
Loa Loa (eye worm) glutamate receptor 2 0.003 0.016 1
Schistosoma mansoni glutamate receptor NMDA 0.0036 0.0328 0.2618
Leishmania major pteridine reductase 1 0.0029 0.0112 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0073 0.1419 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0 0.0003
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0073 0.1419 1
Schistosoma mansoni ATP-binding cassette transporter 0.003 0.016 0.1274
Echinococcus granulosus glutamate NMDA receptor subunit 0.003 0.016 0.1126
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0036 0.0328 0.231
Schistosoma mansoni glutamate receptor kainate 0.0068 0.1251 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0029 0.0112 0.0112
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0367 1 1
Loa Loa (eye worm) glutamate receptor 1 0.003 0.016 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.003 0.016 0.1126
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0025 0 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0 0.0003
Echinococcus granulosus glutamate receptor 2 0.0036 0.0328 0.231
Schistosoma mansoni glutamate receptor NMDA 0.003 0.016 0.1274
Mycobacterium tuberculosis Probable oxidoreductase 0.0029 0.0112 0.0112
Trichomonas vaginalis hypothetical protein 0.0367 1 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0049 0.0693 0.4883
Echinococcus multilocularis glutamate receptor 2 0.003 0.016 0.1126
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0036 0.0328 0.231
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0073 0.1419 1

Activities

No activities found for this compound.

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.