Detailed information for compound 1496061

Basic information

Technical information
  • TDR Targets ID: 1496061
  • Name: T5593750
  • MW: 448.494 | Formula: C23H20N4O4S
  • H donors: 2 H acceptors: 6 LogP: 2.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1nnc(c2c1cccc2)O)Nc1cccc(c1)S(=O)(=O)N(c1ccccc1)C
  • InChi: 1S/C23H20N4O4S/c1-27(17-9-3-2-4-10-17)32(30,31)18-11-7-8-16(14-18)24-22(28)15-21-19-12-5-6-13-20(19)23(29)26-25-21/h2-14H,15H2,1H3,(H,24,28)(H,26,29)
  • InChiKey: DZVDQSAVIOTBKH-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 Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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 TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
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
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1252 0.4247
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0438 0.1423
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0106 0.0365
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2687 0.9234
Brugia malayi hypothetical protein 0.0043 0.1252 0.1226
Brugia malayi PHD-finger family protein 0.003 0.0582 0.0555
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2908 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2908 1
Schistosoma mansoni hypothetical protein 0.0019 0.0029 0.0099
Brugia malayi Bromodomain containing protein 0.0091 0.3613 0.3595
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0106 0.0365
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2908 0.2887
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2091 0.2068
Loa Loa (eye worm) hypothetical protein 0.0049 0.154 0.1515
Schistosoma mansoni hypothetical protein 0.0019 0.0029 0.0099
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0106 0.0365
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Brugia malayi Bromodomain containing protein 0.0046 0.1392 0.1367
Entamoeba histolytica hypothetical protein 0.0043 0.1252 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2091 0.2068
Schistosoma mansoni zinc finger protein 0.0024 0.0259 0.089
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2908 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1137 0.1111
Schistosoma mansoni hypothetical protein 0.0041 0.1137 0.3909
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2908 0.2887
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1252 0.4247
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1249 0.4237
Loa Loa (eye worm) hypothetical protein 0.0052 0.1655 0.1631
Schistosoma mansoni bromodomain containing protein 0.0076 0.2904 0.9986
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0143 0.0115
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2687 0.9234
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0106 0.0269
Echinococcus granulosus zinc finger protein 0.0024 0.0259 0.0799
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2908 0.2887
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0438 0.1423
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2908 1
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.1252 0.4304
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2908 1
Entamoeba histolytica hypothetical protein 0.0043 0.1252 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0029 0.0099
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0106 0.0269
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0323 0.111
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1252 0.4304
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2091 0.2068
Entamoeba histolytica hypothetical protein 0.0043 0.1252 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0106 0.0269
Loa Loa (eye worm) hypothetical protein 0.0085 0.3354 0.3335
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2908 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2908 0.2887
Entamoeba histolytica hypothetical protein 0.0043 0.1252 0.5
Brugia malayi RNA binding protein 0.0076 0.2908 0.2887
Echinococcus multilocularis zinc finger protein 0.0024 0.0259 0.0799
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1249 0.4237
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0106 0.0365
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2091 0.2068
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2908 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0106 0.0269
Schistosoma mansoni hypothetical protein 0.0019 0.0029 0.0099
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0438 0.1508
Loa Loa (eye worm) hypothetical protein 0.0021 0.0106 0.0078
Brugia malayi TAR-binding protein 0.0076 0.2908 0.2887
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0323 0.0295
Loa Loa (eye worm) hypothetical protein 0.0041 0.1137 0.1111
Loa Loa (eye worm) hypothetical protein 0.0046 0.1396 0.1372
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5

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) 5.0119 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 16.3601 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) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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