Detailed information for compound 1483551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.48 | Formula: C23H19N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)Nc1cc(nn1c1ccccc1)c1ccccc1
  • InChi: 1S/C23H19N3O3S/c1-30(28,29)20-14-12-18(13-15-20)23(27)24-22-16-21(17-8-4-2-5-9-17)25-26(22)19-10-6-3-7-11-19/h2-16H,1H3,(H,24,27)
  • InChiKey: IXTDTQBWPFEXMM-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 bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 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) 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
Schistosoma japonicum hypothetical 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 mansoni bromodomain containing 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
Brugia malayi Bromodomain containing 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0085 0.9213 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2822 0.3598
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2822 0.3615
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2814 0.3603
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7186 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.3262 0.3541
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2822 0.3615
Schistosoma mansoni hypothetical protein 0.0043 0.2822 0.3598
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2814 0.3603
Schistosoma mansoni bromodomain containing protein 0.0076 0.7844 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3698 0.4014
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7186 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4049 0.4395
Brugia malayi hypothetical protein 0.0043 0.2822 0.2209
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.3249 0.2673
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0351 0.0448

Activities

Activity type Activity value Assay description Source 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) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 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) 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 281.8383 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) 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.

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