Detailed information for compound 1408273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.81 | Formula: C15H15ClN2OS
  • H donors: 1 H acceptors: 3 LogP: 4.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(SCc2ccccc2Cl)nc2c1CCCC2
  • InChi: 1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1,3,5,7H,2,4,6,8-9H2,(H,17,18,19)
  • InChiKey: MMGKLHLGVRBVTK-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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570

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 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0052 0.1539 0.4395
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1091 0.1091
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0968 0.183
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0085 0.3413 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1412 0.4014
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1091 0.1091
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.202 0.4979
Schistosoma mansoni hypothetical protein 0.0025 0.0071 0.0071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.202 0.5833
Loa Loa (eye worm) hypothetical protein 0.0046 0.1254 0.3541
Brugia malayi Bromodomain containing protein 0.0046 0.1249 0.2673
Schistosoma mansoni bromodomain containing protein 0.0076 0.2916 0.2916
Loa Loa (eye worm) hypothetical protein 0.0041 0.0968 0.2684
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2677 0.2677
Loa Loa (eye worm) hypothetical protein 0.006 0.202 0.5833
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0198 0.0198
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2677 0.2677
Schistosoma mansoni hypothetical protein 0.0041 0.0968 0.0968
Brugia malayi Bromodomain containing protein 0.0091 0.3698 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.202 0.4979

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 5.8048 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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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