Detailed information for compound 1418713

Basic information

Technical information
  • TDR Targets ID: 1418713
  • Name: STOCK4S-02051
  • MW: 472.988 | Formula: C23H25ClN4O3S
  • H donors: 2 H acceptors: 2 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)NC(=O)c1sc2c(c1N)c1CC(C)(C)OCc1c(n2)N1CCOCC1
  • InChi: 1S/C23H25ClN4O3S/c1-23(2)11-15-16(12-31-23)20(28-6-8-30-9-7-28)27-22-17(15)18(25)19(32-22)21(29)26-14-5-3-4-13(24)10-14/h3-5,10H,6-9,11-12,25H2,1-2H3,(H,26,29)
  • InChiKey: HDWBAORSRFVPRY-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 sphingomyelin phosphodiesterase 1, acid lysosomal 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
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Entamoeba histolytica hypothetical protein 0.0118 0.5365 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.4289 0.6935
Echinococcus granulosus Rac GTPase activating protein 1 0.0074 0.304 0.304
Entamoeba histolytica hypothetical protein 0.0118 0.5365 1
Echinococcus multilocularis GPCR, family 2 0.0033 0.081 0.081
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.081 0.081
Loa Loa (eye worm) hypothetical protein 0.0074 0.304 0.4915
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi RhoGAP domain containing protein 0.0074 0.304 0.4915
Brugia malayi Latrophilin receptor protein 2 0.0033 0.081 0.131
Schistosoma mansoni hypothetical protein 0.0071 0.2838 0.2838
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.6185 1
Brugia malayi RhoGAP domain containing protein 0.0064 0.2495 0.4034
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.6185 1
Schistosoma mansoni eyes absent homolog 0.0098 0.4289 0.4289
Giardia lamblia Rho GAP, putative 0.0064 0.2495 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.4585 0.7413
Loa Loa (eye worm) hypothetical protein 0.0064 0.2495 0.4034
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.081 0.131
Brugia malayi TAR-binding protein 0.0133 0.6185 1
Loa Loa (eye worm) hypothetical protein 0.01 0.4394 0.7103
Echinococcus granulosus GPCR family 2 0.0033 0.081 0.081
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.4585 0.7413
Schistosoma mansoni hypothetical protein 0.0033 0.081 0.081
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.081 0.081
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.4585 0.7413
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0118 0.5365 0.5365
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6185 0.6185
Entamoeba histolytica hypothetical protein 0.0118 0.5365 1
Schistosoma mansoni rac gtpase activating protein 0.0074 0.304 0.304
Brugia malayi hypothetical protein 0.0098 0.4289 0.6935
Loa Loa (eye worm) TAR-binding protein 0.0133 0.6185 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.2838 0.4588
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6185 0.6185
Echinococcus multilocularis Rac GTPase activating protein 1 0.0074 0.304 0.304
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.081 0.081
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6185 0.6185
Echinococcus granulosus tar DNA binding protein 0.0133 0.6185 0.6185
Schistosoma mansoni hypothetical protein 0.0118 0.5365 0.5365
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.2838 0.4588
Loa Loa (eye worm) RNA binding protein 0.0133 0.6185 1
Schistosoma mansoni hypothetical protein 0.0033 0.081 0.081
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.081 0.081
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.081 0.131
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6185 0.6185
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.081 0.081
Schistosoma mansoni transcription factor LCR-F1 0.0118 0.5365 0.5365
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6185 0.6185
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.4585 0.7413
Brugia malayi RNA binding protein 0.0133 0.6185 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0118 0.5365 0.5365
Schistosoma mansoni hypothetical protein 0.0033 0.081 0.081
Brugia malayi hypothetical protein 0.0118 0.5365 0.8674
Loa Loa (eye worm) hypothetical protein 0.0098 0.4289 0.6935
Entamoeba histolytica hypothetical protein 0.0118 0.5365 1
Echinococcus multilocularis tar DNA binding protein 0.0133 0.6185 0.6185
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.081 0.131
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 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) 0.7308 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) 6.3096 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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) 79.4328 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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