Detailed information for compound 1298673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.505 | Formula: C21H25N3O5S
  • H donors: 1 H acceptors: 4 LogP: 2.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(cn1)C
  • InChi: 1S/C21H25N3O5S/c1-15-3-6-20(22-14-15)23-21(25)16-7-9-24(10-8-16)30(26,27)17-4-5-18-19(13-17)29-12-2-11-28-18/h3-6,13-14,16H,2,7-12H2,1H3,(H,22,23,25)
  • InChiKey: KPSILKSEBIEHRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2823 0.3929
Brugia malayi Bromodomain containing protein 0.0038 0.1148 0.1317
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0772 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0723 0.0768
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.1099 0.1421
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0741 0.0899
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.3697 0.5147
Echinococcus granulosus histone lysine methyltransferase setb 0.0046 0.1532 0.1959
Brugia malayi PHD-finger family protein 0.0029 0.0741 0.085
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0772 0.084
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0446 0.036
Echinococcus multilocularis peregrin 0.0031 0.0846 0.0949
Onchocerca volvulus 0.0029 0.0772 0.0034
Schistosoma mansoni hypothetical protein 0.0167 0.6995 1
Schistosoma mansoni hypothetical protein 0.002 0.0361 0.0346
Echinococcus multilocularis jumonji domain containing protein 0.004 0.125 0.1543
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4763 0.5341
Plasmodium falciparum phd finger protein, putative 0.0029 0.0741 0.5
Echinococcus granulosus zinc finger protein 0.0019 0.0314 0.0166
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0201 0.0114
Schistosoma mansoni bromodomain containing protein 0.0062 0.2262 0.3113
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0741 0.0794
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.1099 0.1322
Brugia malayi jmjC domain containing protein 0.0094 0.3697 0.4241
Schistosoma mansoni zinc finger protein 0.0019 0.0314 0.0277
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.1099 0.1026
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0741 0.0603
Echinococcus multilocularis zinc finger protein 0.0019 0.0314 0.0166
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0361 0.0156
Giardia lamblia PHD finger protein 15 0.0029 0.0741 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.1099 0.1421
Trypanosoma cruzi ISWI complex protein 0.0015 0.0123 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.1152 0.1087
Leishmania major hypothetical protein, conserved 0.0015 0.0123 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.1532 0.1535
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2102 0.2798
Echinococcus multilocularis geminin 0.0167 0.6995 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0772 1
Trypanosoma cruzi ISWI complex protein 0.0015 0.0123 0.5
Trypanosoma brucei ISWI complex protein 0.0015 0.0123 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.4763 0.5463
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0046 0.1532 0.1959
Loa Loa (eye worm) hypothetical protein 0.0049 0.1669 0.1697
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0446 0.047
Loa Loa (eye worm) hypothetical protein 0.004 0.1257 0.1211
Loa Loa (eye worm) hypothetical protein 0.0042 0.1342 0.1312
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0201 0.0114
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.8718 1
Brugia malayi PHD-finger family protein 0.0025 0.0552 0.0633
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1043 0.1239
Schistosoma mansoni hypothetical protein 0.0167 0.6995 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0772 0.0944
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.1532 0.205
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.3697 0.5147
Echinococcus granulosus peregrin 0.0031 0.0846 0.0949
Loa Loa (eye worm) hypothetical protein 0.007 0.2594 0.2786
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.1532 0.205
Echinococcus granulosus jumonji domain containing protein 0.004 0.125 0.1543
Brugia malayi jmjC domain containing protein 0.0037 0.1099 0.1261
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.2124 0.2233
Brugia malayi Pre-SET motif family protein 0.0029 0.0772 0.0885
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0772 0.0944
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0741 0.0794
Loa Loa (eye worm) hypothetical protein 0.0029 0.0741 0.0603
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1043 0.1239
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2102 0.2798
Brugia malayi Bromodomain containing protein 0.0074 0.2784 0.3194
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4763 0.5341
Brugia malayi Bromodomain containing protein 0.0031 0.0846 0.0971
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.1014 0.1197
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0446 0.036
Schistosoma mansoni hypothetical protein 0.0029 0.0741 0.0899
Brugia malayi Pre-SET motif family protein 0.0205 0.8718 1
Echinococcus granulosus geminin 0.0167 0.6995 1
Trichomonas vaginalis set domain proteins, putative 0.0234 1 0.5

Activities

Activity type Activity value Assay description Source 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) 11.6891 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) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 125.8925 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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.

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