Detailed information for compound 317688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.511 | Formula: C23H22N4O2S
  • H donors: 1 H acceptors: 4 LogP: 4.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(=O)Nc1cccc(c1)c1ccnc2n1ncc2C(=O)c1cccs1
  • InChi: 1S/C23H22N4O2S/c1-2-3-4-10-21(28)26-17-8-5-7-16(14-17)19-11-12-24-23-18(15-25-27(19)23)22(29)20-9-6-13-30-20/h5-9,11-15H,2-4,10H2,1H3,(H,26,28)
  • InChiKey: POLHMQVYTXKMPM-UHFFFAOYSA-N  

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
Onchocerca volvulus 0.0102 0.0718 0.0032
Loa Loa (eye worm) hypothetical protein 0.0334 0.4997 0.4618
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0102 0.0718 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Onchocerca volvulus 0.0102 0.0718 0.0032
Echinococcus granulosus acetylcholinesterase 0.0605 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0102 0.0718 0.0015
Echinococcus granulosus BC026374 protein S09 family 0.0102 0.0718 0.0718
Trichomonas vaginalis spcc417.12 protein, putative 0.0102 0.0718 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0102 0.0718 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0101 0.0705 0.0705
Loa Loa (eye worm) carboxylesterase 0.0102 0.0718 0.0015
Loa Loa (eye worm) carboxylesterase 0.0605 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0102 0.0718 0.5
Echinococcus granulosus nmda type glutamate receptor 0.008 0.0304 0.0304
Schistosoma mansoni glutamate receptor NMDA 0.0151 0.1615 0.098
Loa Loa (eye worm) hypothetical protein 0.0243 0.3322 0.2816
Echinococcus multilocularis glycine receptor subunit beta 0.0101 0.0705 0.0705
Brugia malayi Carboxylesterase family protein 0.0102 0.0718 0.0015
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0151 0.1615 0.1615
Brugia malayi Carboxylesterase family protein 0.0102 0.0718 0.0015
Echinococcus multilocularis glycine receptor subunit beta 0.0101 0.0705 0.0705
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Loa Loa (eye worm) hypothetical protein 0.0605 1 1
Loa Loa (eye worm) carboxylesterase 0.0102 0.0718 0.0015
Brugia malayi Carboxylesterase family protein 0.0102 0.0718 0.0015
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0102 0.0718 0.0015
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0101 0.0705 0.0705
Echinococcus multilocularis acetylcholinesterase 0.0605 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0334 0.4997 0.4997
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0101 0.0705 0.0705
Loa Loa (eye worm) hypothetical protein 0.0196 0.2458 0.1886
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0334 0.4997 0.4997
Echinococcus multilocularis nAChR subunit 0.0101 0.0705 0.0705
Schistosoma mansoni glutamate receptor NMDA 0.0133 0.1287 0.0626
Brugia malayi hypothetical protein 0.0102 0.0718 0.0015
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0102 0.0718 0.0718
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Echinococcus multilocularis para nitrobenzyl esterase 0.0102 0.0718 0.0718
Echinococcus multilocularis nmda type glutamate receptor 0.008 0.0304 0.0304
Onchocerca volvulus 0.0243 0.3322 0.6097
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0334 0.4997 0.4618
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0101 0.0705 0.0705
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0102 0.0718 0.0718
Echinococcus granulosus glutamate receptor NMDA 0.007 0.0118 0.0118
Onchocerca volvulus 0.0243 0.3322 0.6097
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0102 0.0718 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0101 0.0705 0.0705
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0101 0.0705 0.0705
Echinococcus granulosus carboxylesterase 5A 0.0605 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0102 0.0718 0.5
Onchocerca volvulus 0.0102 0.0718 0.0032
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0101 0.0705 0.0705
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0101 0.0705 0.0705
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0334 0.4997 0.4618
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Echinococcus multilocularis neuroligin 0.0102 0.0718 0.0718
Echinococcus granulosus neuroligin 0.0102 0.0718 0.0718
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0102 0.0718 0.0015
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0101 0.0705 0.0705
Echinococcus granulosus glycine receptor subunit alpha 1 0.0101 0.0705 0.0705
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Echinococcus multilocularis BC026374 protein (S09 family) 0.0102 0.0718 0.0718
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0334 0.4997 0.4997
Brugia malayi Carboxylesterase family protein 0.0605 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0101 0.0705 0.0705
Echinococcus multilocularis carboxylesterase 5A 0.0605 1 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0101 0.0705 0.0705
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0102 0.0718 0.0015
Echinococcus granulosus glycine receptor subunit alpha 1 0.0101 0.0705 0.0705
Echinococcus granulosus acetylcholinesterase 0.0605 1 1
Loa Loa (eye worm) hypothetical protein 0.0605 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0089 0.0482 0.0482
Brugia malayi Carboxylesterase family protein 0.0102 0.0718 0.0015
Echinococcus granulosus nmda type glutamate receptor 0.0089 0.0482 0.0482
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0334 0.4997 0.4997
Onchocerca volvulus 0.0243 0.3322 0.6097
Echinococcus granulosus nAChR subunit 0.0101 0.0705 0.0705
Loa Loa (eye worm) hypothetical protein 0.0102 0.0718 0.0015
Onchocerca volvulus Putative nachr subunit 0.0334 0.4997 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0101 0.0705 0.0705
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0605 1 1
Onchocerca volvulus 0.0102 0.0718 0.0032
Echinococcus granulosus para nitrobenzyl esterase 0.0102 0.0718 0.0718
Schistosoma mansoni acetylcholinesterase 0.0102 0.0718 0.0015
Echinococcus multilocularis acetylcholinesterase 0.0605 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0243 0.3322 0.2816
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0101 0.0705 0.0705
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0243 0.3322 0.2816
Echinococcus granulosus glutamate NMDA receptor subunit 0.0151 0.1615 0.1615
Brugia malayi Cation transporter family protein 0.0243 0.3322 0.2816
Loa Loa (eye worm) hypothetical protein 0.0243 0.3322 0.2816
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0334 0.4997 0.4997
Onchocerca volvulus 0.0102 0.0718 0.0032
Loa Loa (eye worm) acetylcholinesterase 1 0.0605 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0102 0.0718 0.0015
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0101 0.0705 0.0705
Echinococcus granulosus glycine receptor subunit beta 0.0101 0.0705 0.0705
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0334 0.4997 0.4997
Echinococcus multilocularis glutamate receptor NMDA 0.007 0.0118 0.0118
Schistosoma mansoni gliotactin 0.0102 0.0718 0.0015

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 uM Inhibitory concentration of the compound against p21 deficient 80S14 cell line ChEMBL. 15745803
IC50 (functional) = 9.1 uM Inhibitory concentration of the compound against p21 proficient HCT116 cell line ChEMBL. 15745803
IC50 (functional) = 9.1 uM Inhibitory concentration of the compound against p21 proficient HCT116 cell line ChEMBL. 15745803
Ratio (functional) = 9 uM Ratio of inhibitory concentration of the compound against p21 proficient HCT116 cell line to that of p21 deficient 80S14 cell line ChEMBL. 15745803
Ratio (functional) = 9 uM Ratio of inhibitory concentration of the compound against p21 proficient HCT116 cell line to that of p21 deficient 80S14 cell line ChEMBL. 15745803

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15745803

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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