Detailed information for compound 1530350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.502 | Formula: C19H27N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)NC(=O)CSCc1c(C)noc1C)C(C)C
  • InChi: 1S/C19H27N3O2S/c1-6-22(13(2)3)17-9-7-16(8-10-17)20-19(23)12-25-11-18-14(4)21-24-15(18)5/h7-10,13H,6,11-12H2,1-5H3,(H,20,23)
  • InChiKey: HXNDTKLGUDTOGK-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 polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0532 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0208 0.348 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0208 0.348 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0532 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0129 0.0174
Schistosoma mansoni hypothetical protein 0.0041 0.0129 0.0103
Loa Loa (eye worm) hypothetical protein 0.006 0.0512 0.0821
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4351 0.7321
Plasmodium falciparum dihydroorotate dehydrogenase 0.0532 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0532 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0512 0.0821
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0532 1 1
Loa Loa (eye worm) glutaminase 0.033 0.5934 1
Leishmania major dihydroorotate dehydrogenase 0.0532 1 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5049 0.6394
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0512 0.0486
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0208 0.348 1
Loa Loa (eye worm) glutaminase 2 0.033 0.5934 1
Onchocerca volvulus 0.0286 0.5049 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0027 0.0077
Schistosoma mansoni glutaminase 0.033 0.5934 0.5923
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0532 1 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0532 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0208 0.348 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0532 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0512 0.0486
Brugia malayi Pre-SET motif family protein 0.0251 0.4351 0.4336
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0532 1 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0208 0.348 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0208 0.348 0.3462
Brugia malayi glutaminase DH11.1 0.033 0.5934 0.5923
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0532 1 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0532 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0532 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0129 0.0103
Trichomonas vaginalis glutaminase, putative 0.033 0.5934 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0532 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 3.1623 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) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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