Detailed information for compound 1330512

Basic information

Technical information
  • TDR Targets ID: 1330512
  • Name: STOCK1N-34692
  • MW: 383.464 | Formula: C20H21N3O3S
  • H donors: 1 H acceptors: 2 LogP: 1.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)NC(=S)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
  • InChi: 1S/C20H21N3O3S/c1-26-16-7-5-14(6-8-16)19(25)21-20(27)22-10-13-9-15(12-22)17-3-2-4-18(24)23(17)11-13/h2-8,13,15H,9-12H2,1H3,(H,21,25,27)/t13-,15-/m1/s1
  • InChiKey: WDBPBHIDKXMEII-UKRRQHHQSA-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
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Fructose-bisphosphate aldolase 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
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
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
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

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum kinesin-5 0.0147 0.1204 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0595 0.2813
Schistosoma mansoni hypothetical protein 0.0205 0.1716 0.1975
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.0595 0.0595
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.2117 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3039 1
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.1413 0.6673
Echinococcus granulosus GPCR family 2 0.0079 0.0595 0.0595
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3039 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.1413 0.6673
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.2117 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0147 0.1204 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0595 0.2813
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1429 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0595 0.0686
Schistosoma mansoni kinesin eg-5 0.0147 0.1204 0.1386
Plasmodium vivax kinesin-5 0.0147 0.1204 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Schistosoma mansoni hypothetical protein 0.0986 0.8687 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Loa Loa (eye worm) hypothetical protein 0.025 0.2117 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.0595 0.0595
Loa Loa (eye worm) kinesin-like protein KLP2 0.0147 0.1204 0.5689
Schistosoma mansoni hypothetical protein 0.0079 0.0595 0.0686
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3039 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.2117 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3039 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1429 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0595 0.0686
Schistosoma mansoni hypothetical protein 0.0079 0.0595 0.0686
Echinococcus multilocularis geminin 0.0205 0.1716 0.1716
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0946 0.4468
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.0946 0.4468
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.0595 0.0595
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0595 0.2813
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3039 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0946 0.4468
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1429 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.1413 0.1626
Echinococcus multilocularis GPCR, family 2 0.0079 0.0595 0.0595
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.0595 0.0595
Echinococcus granulosus geminin 0.0205 0.1716 0.1716
Schistosoma mansoni hypothetical protein 0.0205 0.1716 0.1975
Brugia malayi Kinesin motor domain containing protein 0.0147 0.1204 0.5689
Loa Loa (eye worm) hypothetical protein 0.0079 0.0595 0.2813
Echinococcus multilocularis kinesin family 1 0.1134 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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