Detailed information for compound 66587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.485 | Formula: C22H20N4OS
  • H donors: 0 H acceptors: 3 LogP: 2.4 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1csc(n1)c1cc(c2cccn2C)c2n(c1=O)CCCc1c2cncc1
  • InChi: 1S/C22H20N4OS/c1-14-13-28-21(24-14)17-11-16(19-6-4-9-25(19)2)20-18-12-23-8-7-15(18)5-3-10-26(20)22(17)27/h4,6-9,11-13H,3,5,10H2,1-2H3
  • InChiKey: QVKRJAGEEGDZOB-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 gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 3 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 1 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_131775 All targets in OG5_131775
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, alpha 3 492 aa 437 aa 28.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 1 456 aa 451 aa 30.2 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0275 0.5717 1
Echinococcus granulosus Desert hedgehog protein 0.0408 0.898 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) serotonin transporter b 0.0242 0.4899 0.4899
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Loa Loa (eye worm) hypothetical protein 0.0242 0.4899 0.4899
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0242 0.4899 0.7832
Echinococcus granulosus nAChR subunit 0.0079 0.09 0.1002
Echinococcus granulosus glycine receptor subunit alpha 1 0.0079 0.09 0.1002
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0079 0.09 0.1002
Onchocerca volvulus 0.0079 0.09 0.1836
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0242 0.4899 0.8569
Brugia malayi Cation transporter family protein 0.0079 0.09 0.1573
Loa Loa (eye worm) hypothetical protein 0.0275 0.5717 0.5717
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0079 0.09 0.1438
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0079 0.09 0.1002
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0079 0.09 0.1002
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) ACC-1 protein 0.0079 0.09 0.09
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0079 0.09 0.1573
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0079 0.09 0.1573
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0079 0.09 0.1438
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Echinococcus multilocularis glycine receptor subunit beta 0.0079 0.09 0.1002
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Brugia malayi Cation transporter family protein 0.0079 0.09 0.1573
Schistosoma mansoni hypothetical protein 0.0297 0.6255 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0079 0.09 0.09
Brugia malayi Hint module family protein 0.0111 0.1674 0.2928
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0079 0.09 0.1002
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0079 0.09 0.1573
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) solute carrier family 6 member 4 0.0242 0.4899 0.4899
Echinococcus granulosus glycine receptor subunit alpha 1 0.0079 0.09 0.1002
Brugia malayi Cation transporter family protein 0.0079 0.09 0.1573
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0079 0.09 0.1002
Treponema pallidum sodium- and chloride- dependent transporter 0.0242 0.4899 0.5
Echinococcus multilocularis serotonin transporter 0.0242 0.4899 0.5456
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) LGC-31 protein 0.0079 0.09 0.09
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0079 0.09 0.1002
Onchocerca volvulus 0.0242 0.4899 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0079 0.09 0.1002
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0079 0.09 0.1002
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0079 0.09 0.1573
Onchocerca volvulus 0.0079 0.09 0.1836
Echinococcus multilocularis glycine receptor subunit beta 0.0079 0.09 0.1002
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0079 0.09 0.1438
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Schistosoma mansoni sodium/chloride dependent transporter 0.0242 0.4899 0.7832
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0079 0.09 0.1573
Echinococcus granulosus glycine receptor subunit beta 0.0079 0.09 0.1002
Loa Loa (eye worm) hypothetical protein 0.0242 0.4899 0.4899
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0079 0.09 0.1573
Echinococcus granulosus glycine receptor subunit beta 0.0079 0.09 0.1002
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0079 0.09 0.1002
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0079 0.09 0.1002
Brugia malayi excitatory GABA receptor EXP-1A 0.0079 0.09 0.1573
Echinococcus granulosus glycine receptor subunit alpha 1 0.0079 0.09 0.1002
Loa Loa (eye worm) hypothetical protein 0.0239 0.4818 0.4818
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0079 0.09 0.1002
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0079 0.09 0.1438
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0079 0.09 0.1573
Echinococcus multilocularis nAChR subunit 0.0079 0.09 0.1002
Brugia malayi Hint module family protein 0.0111 0.1674 0.2928
Echinococcus granulosus serotonin transporter 0.0242 0.4899 0.5456
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0079 0.09 0.1438
Onchocerca volvulus 0.0079 0.09 0.1836
Echinococcus multilocularis hedgehog 0.0408 0.898 1
Onchocerca volvulus 0.0079 0.09 0.1836
Loa Loa (eye worm) hypothetical protein 0.0111 0.1674 0.1674
Onchocerca volvulus Putative nachr subunit 0.0079 0.09 0.1836
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0079 0.09 0.1573
Loa Loa (eye worm) hypothetical protein 0.0111 0.1674 0.1674
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0079 0.09 0.1002
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0079 0.09 0.1573
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0079 0.09 0.1573
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0079 0.09 0.09
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0079 0.09 0.1002
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0079 0.09 0.1573
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0079 0.09 0.09
Loa Loa (eye worm) ACC-1 protein 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0079 0.09 0.1438
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0079 0.09 0.09
Schistosoma mansoni nAChR subunit 0.0079 0.09 0.1438
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0079 0.09 0.1002
Onchocerca volvulus 0.0079 0.09 0.1836
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0079 0.09 0.1573
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0079 0.09 0.1002
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0079 0.09 0.1573
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0079 0.09 0.09
Loa Loa (eye worm) norepinephrine transporter 0.0242 0.4899 0.4899
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0079 0.09 0.1002
Loa Loa (eye worm) hypothetical protein 0.0242 0.4899 0.4899
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0079 0.09 0.1002
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0079 0.09 0.1573
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0079 0.09 0.1573
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0079 0.09 0.1002
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0079 0.09 0.09
Onchocerca volvulus 0.0079 0.09 0.1836

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) = 0 Efficacy at gamma-aminobutyric acid A receptor, alpha 1-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Efficacy (binding) = 0.46 Efficacy at Gamma-aminobutyric acid A receptor, alpha 3-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Efficacy (binding) = 0 Efficacy at gamma-aminobutyric acid A receptor, alpha 1-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Efficacy (binding) = 0.46 Efficacy at Gamma-aminobutyric acid A receptor, alpha 3-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Ki (binding) = 3 nM Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in L(tk) cells by [3H]-Ro-15-1788 displacement. ChEMBL. 15026049
Ki (binding) = 3 nM Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in L(tk) cells by [3H]-Ro-15-1788 displacement. ChEMBL. 15026049
Ki (binding) = 4 nM Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in L(tk) cells by [3H]-Ro-15-1788 displacement. ChEMBL. 15026049
Ki (binding) = 4 nM Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in L(tk) cells by [3H]-Ro-15-1788 displacement. ChEMBL. 15026049

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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