Detailed information for compound 1204580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.447 | Formula: C20H18N4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(Cc2ccccc2)c(=O)c2c(n1c1cc(ccc1C)[S+](C)[O-])nc[nH]2
  • InChi: 1S/C20H18N4O3S/c1-13-8-9-15(28(2)27)10-16(13)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,22)
  • InChiKey: PJAQJXIXQPHULS-UHFFFAOYSA-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
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli beta-D-galactosidase Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase 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
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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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
Giardia lamblia 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 glycoside hydrolase, putative Get druggable targets OG5_132459 All targets in OG5_132459
Schistosoma mansoni hypothetical protein Get druggable targets OG5_132459 All targets in OG5_132459
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
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 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Brugia malayi hypothetical protein 0.0139 0.2904 1
Schistosoma mansoni hypothetical protein 0.0187 0.4515 0.8781
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0069 0.0602 0.2073
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.2786 0.9595
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4015 0.5
Brugia malayi manba-prov protein 0.0064 0.0425 0.1463
Loa Loa (eye worm) beta-glucuronidase 0.0064 0.0425 0.1463
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0198 0.4852 0.4624
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4015 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.2904 1
Trichomonas vaginalis glycoside hydrolase, putative 0.0316 0.8765 0.8711
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.2786 0.9595
Onchocerca volvulus Huntingtin homolog 0.0139 0.2904 0.5
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0069 0.0602 0.2073
Echinococcus multilocularis geminin 0.0205 0.5083 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.2904 1
Brugia malayi Beta-glucuronidase precursor 0.0064 0.0425 0.1463
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Echinococcus granulosus geminin 0.0205 0.5083 0.5
Onchocerca volvulus Huntingtin homolog 0.0139 0.2904 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.5083 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis beta-galactosidase, putative 0.0198 0.4852 0.4624
Brugia malayi MH2 domain containing protein 0.0135 0.2786 0.9595
Schistosoma mansoni hypothetical protein 0.0205 0.5083 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4015 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.16 uM PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935] ChEMBL. No reference
IC50 (functional) = 2.68 uM PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935] ChEMBL. No reference
IC50 (functional) > 32 uM PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935] ChEMBL. No reference
Potency (functional) 0.0092 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.0158 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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