Detailed information for compound 161003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.858 | Formula: C18H18ClNO4S
  • H donors: 2 H acceptors: 3 LogP: 2.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1[C@@H](NC(=O)c2ccsc2Cl)c2cc(ccc2OC1(C)C)C(=O)C
  • InChi: 1S/C18H18ClNO4S/c1-9(21)10-4-5-13-12(8-10)14(15(22)18(2,3)24-13)20-17(23)11-6-7-25-16(11)19/h4-8,14-15,22H,1-3H3,(H,20,23)/t14-,15-/m0/s1
  • InChiKey: ZFINDMDDTBLULB-GJZGRUSLSA-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
Onchocerca volvulus Putative pyridoxal kinase 0.072 0.1086 0.1227
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0944 0.1442 0.6987
Chlamydia trachomatis dihydrofolate reductase 0.0944 0.1442 0.5
Echinococcus multilocularis adenosine kinase 0.6321 1 1
Trypanosoma cruzi adenosine kinase, putative 0.072 0.1086 0.015
Brugia malayi dihydrofolate reductase family protein 0.0944 0.1442 0.1415
Schistosoma mansoni adenosine kinase 0.6321 1 1
Onchocerca volvulus 0.56 0.8854 1
Schistosoma mansoni hypothetical protein 0.0171 0.0212 0.0178
Echinococcus multilocularis folate receptor beta 0.0952 0.1456 0.1271
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0944 0.1442 0.6987
Echinococcus granulosus adenosine kinase 0.6321 1 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.072 0.1086 1
Onchocerca volvulus 0.1334 0.2064 0.2331
Mycobacterium tuberculosis Adenosine kinase 0.072 0.1086 0.5265
Echinococcus granulosus ribokinase 0.072 0.1086 0.0893
Echinococcus multilocularis ribokinase 0.072 0.1086 0.0893
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1801 0.2807 0.193
Loa Loa (eye worm) hypothetical protein 0.6321 1 1
Trypanosoma cruzi adenosine kinase, putative 0.072 0.1086 0.015
Echinococcus granulosus dihydrofolate reductase 0.0944 0.1442 0.1256
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1801 0.2807 0.2051
Onchocerca volvulus Folate transporter 1 homolog 0.0058 0.0032 0.0036
Brugia malayi Dihydrofolate reductase 0.0944 0.1442 0.1415
Onchocerca volvulus 0.0058 0.0032 0.0036
Trichomonas vaginalis ribokinase, putative 0.072 0.1086 1
Trichomonas vaginalis ribokinase, putative 0.072 0.1086 1
Trypanosoma cruzi adenosine kinase, putative 0.6321 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1334 0.2064 1
Loa Loa (eye worm) hypothetical protein 0.072 0.1086 0.1058
Trypanosoma cruzi ribokinase, putative 0.072 0.1086 0.015
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.017 0.0211 1
Onchocerca volvulus 0.072 0.1086 0.1227
Brugia malayi hypothetical protein 0.0635 0.095 0.0921
Mycobacterium leprae Probable adenosine kinase adk 0.072 0.1086 0.5265
Mycobacterium ulcerans fructokinase, PfkB 0.072 0.1086 0.5265
Trypanosoma brucei adenosine kinase, putative 0.6321 1 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.072 0.1086 0.0893
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1801 0.2807 0.5
Mycobacterium tuberculosis Ribokinase RbsK 0.072 0.1086 0.5265
Entamoeba histolytica kinase, PfkB family 0.072 0.1086 1
Trypanosoma brucei adenosine kinase, putative 0.6321 1 1
Echinococcus granulosus thymidylate synthase 0.1334 0.2064 0.1891
Brugia malayi thymidylate synthase 0.1334 0.2064 0.2038
Schistosoma mansoni adenosine kinase 0.6321 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1334 0.2064 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1801 0.2807 0.2574
Brugia malayi hypothetical protein 0.072 0.1086 0.1058
Giardia lamblia Ribokinase 0.072 0.1086 1
Leishmania major adenosine kinase, putative 0.6321 1 1
Loa Loa (eye worm) hypothetical protein 0.072 0.1086 0.1058
Mycobacterium tuberculosis Hypothetical protein 0.0635 0.095 0.4605
Schistosoma mansoni dihydrofolate reductase 0.0944 0.1442 0.1412
Onchocerca volvulus 0.0058 0.0032 0.0036
Loa Loa (eye worm) thymidylate synthase 0.1334 0.2064 0.2038
Loa Loa (eye worm) hypothetical protein 0.0315 0.0442 0.0412
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1334 0.2064 0.2036
Onchocerca volvulus 0.0058 0.0032 0.0036
Echinococcus multilocularis thymidylate synthase 0.1334 0.2064 0.1891
Brugia malayi Ribokinase 0.072 0.1086 0.1058
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.072 0.1086 0.5265
Trichomonas vaginalis ribokinase, putative 0.072 0.1086 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.017 0.0211 0.1023
Onchocerca volvulus Folate transporter 1 homolog 0.0058 0.0032 0.0036
Entamoeba histolytica fructokinase, putative 0.072 0.1086 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1801 0.2807 0.5
Mycobacterium ulcerans carbohydrate kinase CbhK 0.072 0.1086 0.5265
Onchocerca volvulus 0.0058 0.0032 0.0036
Mycobacterium ulcerans thymidylate synthase 0.1334 0.2064 1
Toxoplasma gondii kinase, pfkB family protein 0.072 0.1086 0.0799
Onchocerca volvulus Folate transporter 1 homolog 0.0058 0.0032 0.0036
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.017 0.0211 0.1023
Loa Loa (eye worm) dihydrofolate reductase 0.0944 0.1442 0.1415
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.072 0.1086 0.0893
Schistosoma mansoni ribokinase 0.072 0.1086 0.1056
Toxoplasma gondii kinase, pfkB family protein 0.6321 1 1
Trypanosoma cruzi adenosine kinase, putative 0.6321 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0944 0.1442 0.1256
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0944 0.1442 0.6987
Trichomonas vaginalis conserved hypothetical protein 0.072 0.1086 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.072 0.1086 1
Onchocerca volvulus Ribokinase homolog 0.072 0.1086 0.1227
Entamoeba histolytica ribokinase, putative 0.072 0.1086 1
Echinococcus granulosus folate receptor beta 0.0952 0.1456 0.1271
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1801 0.2807 0.193

Activities

Activity type Activity value Assay description Source Reference
Increase (functional) = 47 % In vivo percent increase in seizure threshold in mouse MEST model 1 hour following 10 mg/kg p.o. ChEMBL. 10021946
Increase (functional) = 47 % In vivo percent increase in seizure threshold in mouse MEST model 1 hour following 10 mg/kg p.o. ChEMBL. 10021946
Increase (functional) = 383 % In vivo percent increase in seizure threshold in mouse MEST model 4 hours following 10 mg/kg p.o. ChEMBL. 10021946
Increase (functional) = 383 % In vivo percent increase in seizure threshold in mouse MEST model 4 hours following 10 mg/kg p.o. ChEMBL. 10021946
Log Ki (functional) = 7.5 Ability of the compound to displace [3H]- SB-204269 in the rat forebrain ChEMBL. 10021946

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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