Detailed information for compound 1585491

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.523 | Formula: C18H32N2O3S
  • H donors: 2 H acceptors: 2 LogP: 3.78 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCNS(=O)(=O)CCNCc1ccc(cc1)OC
  • InChi: 1S/C18H32N2O3S/c1-3-4-5-6-7-8-13-20-24(21,22)15-14-19-16-17-9-11-18(23-2)12-10-17/h9-12,19-20H,3-8,13-16H2,1-2H3
  • InChiKey: KSEAXIGOJOKWHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0044 0.0117 0.0001
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0124 0.3067 0.2985
Schistosoma mansoni hypothetical protein 0.0205 0.6063 0.6063
Trichomonas vaginalis AGC family protein kinase 0.0124 0.3067 0.2728
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0311 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0117 0.0117
Schistosoma mansoni protein kinase 0.0124 0.3067 0.3067
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0156 0.4257 0.4189
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0311 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Entamoeba histolytica protein kinase domain containing protein 0.0124 0.3067 0.7125
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0044 0.0117 0.0001
Echinococcus multilocularis geminin 0.0205 0.6063 0.6017
Brugia malayi serine/threonine-protein kinase plk-2 0.0156 0.4257 0.4257
Loa Loa (eye worm) AUR protein kinase 0.0124 0.3067 0.3067
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0156 0.4257 0.4257
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0123 0.3041 0.2959
Brugia malayi Cytochrome P450 family protein 0.006 0.0693 0.0693
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0156 0.4257 1
Trichomonas vaginalis CAMK family protein kinase 0.0311 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0706 0.0706
Trichomonas vaginalis CAMK family protein kinase 0.0311 1 1
Schistosoma mansoni kinase 0.0225 0.6832 0.6832
Schistosoma mansoni hypothetical protein 0.0205 0.6063 0.6063
Entamoeba histolytica serine/threonine protein kinase, putative 0.0156 0.4257 1
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Entamoeba histolytica protein kinase , putative 0.0124 0.3067 0.7125
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0123 0.3041 0.2959
Trichomonas vaginalis AGC family protein kinase 0.0124 0.3067 0.2728
Loa Loa (eye worm) hypothetical protein 0.006 0.0706 0.0706
Giardia lamblia Kinase, TTK 0.0311 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Echinococcus granulosus aurora kinase A 0.0124 0.3067 0.2985
Brugia malayi serine/threonine kinase 12 0.0124 0.3067 0.3067
Trypanosoma brucei polo-like protein kinase 0.0156 0.4257 1
Echinococcus granulosus geminin 0.0205 0.6063 0.6017
Schistosoma mansoni serine/threonine protein kinase 0.0124 0.3067 0.3067
Trypanosoma cruzi polo-like protein kinase, putative 0.0156 0.4257 1
Echinococcus multilocularis aurora kinase A 0.0124 0.3067 0.2985
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0156 0.4257 0.4189
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0124 0.3067 0.7125
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0124 0.3067 0.2985
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0706 0.0706
Brugia malayi serine/threonine protein kinase 6 0.0124 0.3067 0.3067
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0124 0.3067 0.5
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0311 1 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0124 0.3067 0.7125
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0706 0.0706
Loa Loa (eye worm) AUR protein kinase 0.0124 0.3067 0.3067
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0124 0.3067 0.7125
Trichomonas vaginalis AGC family protein kinase 0.0124 0.3067 0.2728
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Trypanosoma cruzi polo-like protein kinase, putative 0.0156 0.4257 1
Entamoeba histolytica protein kinase, putative 0.0124 0.3067 0.7125
Brugia malayi serine/threonine-protein kinase 6 0.0124 0.3067 0.3067
Loa Loa (eye worm) AUR protein kinase 0.0124 0.3067 0.3067
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.0693 0.0693
Schistosoma mansoni serine/threonine protein kinase 0.0156 0.4257 0.4257
Trichomonas vaginalis AGC family protein kinase 0.0124 0.3067 0.2728
Toxoplasma gondii aurora kinase 0.0124 0.3067 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0311 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Plasmodium falciparum serine/threonine protein kinase, putative 0.0124 0.3067 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0156 0.4257 0.3976
Giardia lamblia Kinase, PLK 0.0156 0.4257 0.1716
Loa Loa (eye worm) TTK protein kinase 0.0311 1 1
Entamoeba histolytica protein kinase, putative 0.0124 0.3067 0.7125

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1836 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.