Detailed information for compound 1347142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.942 | Formula: C20H25ClN2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C2)C(C)C.Cl
  • InChi: 1S/C20H24N2O3S.ClH/c1-13(2)22-10-9-15-16(12-22)26-19(18(15)20(24)25-3)21-17(23)11-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H,21,23);1H
  • InChiKey: JMVZUOFIJWBQOI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0106 0.0808 0.0808
Trypanosoma cruzi hypothetical protein, conserved 0.1083 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Brugia malayi hypothetical protein 0.0106 0.0808 0.0808
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0902 0.8293 1
Plasmodium vivax hypothetical protein, conserved 0.0021 0 0.5
Toxoplasma gondii lipase 0.0021 0 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3127 1
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.1083 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Toxoplasma gondii lipase 0.0021 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1429 0.5
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0894 0.8221 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Trypanosoma brucei lipase domain protein, putative 0.1083 1 1
Schistosoma mansoni eyes absent homolog 0.0106 0.0808 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Trypanosoma brucei lipase domain protein, putative 0.1083 1 1
Trichomonas vaginalis lipase containing protein, putative 0.1083 1 1
Leishmania major hypothetical protein, conserved 0.1083 1 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.1083 1 1
Toxoplasma gondii lipase 0.0021 0 0.5
Onchocerca volvulus 0.1083 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3127 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.0808 0.0808
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Loa Loa (eye worm) lipase 0.1083 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3127 1
Toxoplasma gondii lipase 0.0021 0 0.5
Plasmodium falciparum lipase, putative 0.0021 0 0.5
Trichomonas vaginalis lipase containing protein, putative 0.1083 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3127 0.3127
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3127 1
Trypanosoma cruzi hypothetical protein, conserved 0.1083 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0185 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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