Detailed information for compound 1455313

Basic information

Technical information
  • TDR Targets ID: 1455313
  • Name: 4-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-y l)-3-methyl-N-[2-(4-methylphenyl)ethyl]butana mide
  • MW: 399.507 | Formula: C21H25N3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.68 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC1=NS(=O)(=O)c2c(N1)cccc2)CC(=O)NCCc1ccc(cc1)C
  • InChi: 1S/C21H25N3O3S/c1-15-7-9-17(10-8-15)11-12-22-21(25)14-16(2)13-20-23-18-5-3-4-6-19(18)28(26,27)24-20/h3-10,16H,11-14H2,1-2H3,(H,22,25)(H,23,24)
  • InChiKey: OWOGTMSNSSOCMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(1,1-diketo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-3-methyl-N-[2-(4-methylphenyl)ethyl]butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.2275 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.5854 0.5854
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0027 0.1227 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.3151 0.9301
Schistosoma mansoni hypothetical protein 0.0027 0.1227 0.3622
Loa Loa (eye worm) cytochrome P450 0.0027 0.1227 0.1227
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.2275 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0084 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0027 0.1227 0.5
Leishmania major cytochrome p450-like protein 0.0084 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0027 0.1227 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.2641 1
Loa Loa (eye worm) hypothetical protein 0.006 0.6308 0.6308
Toxoplasma gondii cytochrome p450 superfamily protein 0.0027 0.1227 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.2641 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6308 0.6308
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0027 0.1227 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.4478 0.4478
Mycobacterium leprae Conserved hypothetical protein 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0027 0.1227 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.2641 0.2641
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0027 0.1227 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3388 0.3388
Brugia malayi Cytochrome P450 family protein 0.0027 0.1227 0.1227
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0027 0.1227 0.5
Loa Loa (eye worm) CYP4Cod1 0.0084 1 1
Mycobacterium leprae putative cytochrome p450 0.0027 0.1227 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.1906 0.1906
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6308 0.6308
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0027 0.1227 0.5
Schistosoma mansoni cytochrome P450 0.0027 0.1227 0.3622
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0027 0.1227 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.3151 0.9301
Schistosoma mansoni hypothetical protein 0.0041 0.3388 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0027 0.1227 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0084 1 1
Brugia malayi Cytochrome P450 family protein 0.0048 0.4478 0.4478
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6308 0.6308
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0027 0.1227 0.5
Echinococcus multilocularis 0.0027 0.1227 0.4647
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0027 0.1227 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0027 0.1227 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0027 0.1227 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0027 0.1227 0.4647
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0027 0.1227 0.5
Brugia malayi cytochrome P450 0.0027 0.1227 0.1227
Trypanosoma cruzi cytochrome P450, putative 0.0084 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.2641 0.2641
Loa Loa (eye worm) hypothetical protein 0.0041 0.3388 0.3388
Trypanosoma cruzi cytochrome P450, putative 0.0084 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0084 1 1
Brugia malayi Cytochrome P450 family protein 0.0084 1 1
Trypanosoma brucei cytochrome P450, putative 0.0084 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0041 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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

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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