Detailed information for compound 1485449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.507 | Formula: C22H23FN4O2S
  • H donors: 1 H acceptors: 4 LogP: 3.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1C(=O)N1CCN(CC1)Cc1nc(O)c2c(n1)sc1c2CCCC1
  • InChi: 1S/C22H23FN4O2S/c23-16-7-3-1-5-14(16)22(29)27-11-9-26(10-12-27)13-18-24-20(28)19-15-6-2-4-8-17(15)30-21(19)25-18/h1,3,5,7H,2,4,6,8-13H2,(H,24,25,28)
  • InChiKey: NDXLCGHGWOVYPQ-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans carboxylesterase, LipT 0.0102 0.0951 0.5
Loa Loa (eye worm) carboxylesterase 0.0102 0.0951 0.1552
Brugia malayi Carboxylesterase family protein 0.0102 0.0951 0.1552
Brugia malayi Carboxylesterase family protein 0.0102 0.0951 0.1552
Loa Loa (eye worm) carboxylesterase 0.0604 0.6126 1
Schistosoma mansoni gliotactin 0.0102 0.0951 0.1552
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1386 0.2262
Loa Loa (eye worm) hypothetical protein 0.0604 0.6126 1
Brugia malayi Carboxylesterase family protein 0.0102 0.0951 0.1552
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0102 0.0951 0.5
Echinococcus granulosus neuroligin 0.0102 0.0951 0.1552
Loa Loa (eye worm) carboxylesterase 0.0102 0.0951 0.1552
Echinococcus granulosus carboxylesterase 5A 0.0604 0.6126 1
Echinococcus granulosus acetylcholinesterase 0.0604 0.6126 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0102 0.0951 0.1552
Brugia malayi Carboxylesterase family protein 0.0604 0.6126 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Brugia malayi Carboxylesterase family protein 0.0102 0.0951 0.1552
Schistosoma mansoni neuroligin 3 (S09 family) 0.0102 0.0951 0.1552
Echinococcus multilocularis carboxylesterase 5A 0.0604 0.6126 0.6126
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Brugia malayi hypothetical protein 0.0102 0.0951 0.1552
Echinococcus multilocularis para nitrobenzyl esterase 0.0102 0.0951 0.0951
Onchocerca volvulus 0.0102 0.0951 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Onchocerca volvulus 0.0102 0.0951 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0102 0.0951 0.1552
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0102 0.0951 0.0951
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0604 0.6126 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Echinococcus multilocularis BC026374 protein (S09 family) 0.0102 0.0951 0.0951
Brugia malayi MH2 domain containing protein 0.0144 0.1386 0.2262
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0102 0.0951 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Onchocerca volvulus 0.0102 0.0951 0.5
Onchocerca volvulus 0.0102 0.0951 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0102 0.0951 0.1552
Schistosoma mansoni acetylcholinesterase 0.0102 0.0951 0.1552
Onchocerca volvulus 0.0102 0.0951 0.5
Echinococcus granulosus acetylcholinesterase 0.0604 0.6126 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0951 0.1552
Brugia malayi Carboxylesterase family protein 0.0604 0.6126 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0102 0.0951 0.5
Echinococcus multilocularis neuroligin 0.0102 0.0951 0.0951
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0102 0.0951 0.5
Loa Loa (eye worm) hypothetical protein 0.0604 0.6126 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1386 0.2262
Echinococcus multilocularis acetylcholinesterase 0.0604 0.6126 0.6126
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0102 0.0951 0.1552
Echinococcus multilocularis acetylcholinesterase 0.0604 0.6126 0.6126
Loa Loa (eye worm) acetylcholinesterase 1 0.0604 0.6126 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0102 0.0951 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0102 0.0951 0.1552
Echinococcus granulosus para nitrobenzyl esterase 0.0102 0.0951 0.1552
Schistosoma mansoni BC026374 protein (S09 family) 0.0102 0.0951 0.1552

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 16.3535 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
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 25.929 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) 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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