Detailed information for compound 65391

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.481 | Formula: C23H19N3OS
  • H donors: 0 H acceptors: 3 LogP: 3.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1csc(n1)c1cc(c2ccccc2)c2n(c1=O)CCCc1c2cncc1
  • InChi: 1S/C23H19N3OS/c1-15-14-28-22(25-15)19-12-18(16-6-3-2-4-7-16)21-20-13-24-10-9-17(20)8-5-11-26(21)23(19)27/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3
  • InChiKey: NTQIDFIQUNKLIH-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, alpha 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 1 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 3 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, alpha 3 492 aa 437 aa 28.8 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %
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
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0147 0.2135 0.2935
Brugia malayi Sex muscle abnormal protein 5 0.0102 0.0947 0.1751
Echinococcus granulosus glycine receptor subunit alpha 1 0.0075 0.0238 0.0327
Schistosoma mansoni tyrosine kinase 0.0117 0.1329 0.1828
Brugia malayi Tyrosine-protein kinase abl-1 0.0117 0.1329 0.2459
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0075 0.0238 0.0327
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0075 0.0238 0.0238
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0342 0.7273 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0097 0.0805 0.1107
Echinococcus granulosus tyrosine protein kinase Blk 0.0097 0.0805 0.1107
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Brugia malayi Cation transporter family protein 0.0075 0.0238 0.044
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0075 0.0238 0.0327
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0342 0.7273 1
Echinococcus multilocularis c src tyrosine kinase 0.0117 0.1329 0.1828
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Echinococcus granulosus tyrosine protein kinase Src42A 0.0147 0.2135 0.2935
Echinococcus granulosus c src tyrosine kinase 0.0117 0.1329 0.1828
Onchocerca volvulus 0.0075 0.0238 0.0327
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0147 0.2135 0.2935
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0336 0.7121 0.9706
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0238 0.044
Schistosoma mansoni growth factor receptor-bound protein 0.0102 0.0947 0.1302
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0117 0.1329 0.1828
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0075 0.0238 0.0327
Echinococcus granulosus tyrosine protein kinase Fyn 0.0147 0.2135 0.2935
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0075 0.0238 0.044
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0075 0.0238 0.0238
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0075 0.0238 0.0327
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0075 0.0238 0.0327
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0238 0.044
Echinococcus granulosus glycine receptor subunit alpha 1 0.0075 0.0238 0.0327
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0342 0.7273 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0147 0.2135 0.2935
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0075 0.0238 0.0327
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0202 0.3577 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0075 0.0238 0.0327
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0147 0.2135 0.2935
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0147 0.2135 0.2935
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0147 0.2135 0.2935
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0075 0.0238 0.0327
Schistosoma mansoni 6-phosphofructokinase 0.0342 0.7273 1
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0075 0.0238 0.0327
Echinococcus granulosus tyrosine protein kinase Fyn 0.0147 0.2135 0.2935
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0075 0.0238 0.0238
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0336 0.7121 0.9706
Loa Loa (eye worm) SRC-1 0.0147 0.2135 0.2135
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0082 0.0423 0.0581
Echinococcus multilocularis growth factor receptor bound protein 2 0.0102 0.0947 0.1302
Giardia lamblia Hypothetical protein 0.0202 0.3577 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Brugia malayi protein-tyrosine kinase 0.0097 0.0805 0.1489
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0075 0.0238 0.044
Echinococcus multilocularis tyrosine protein kinase Srms 0.0097 0.0805 0.1107
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0147 0.2135 0.2935
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0147 0.2135 0.2935
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0342 0.7273 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0097 0.0805 0.1107
Onchocerca volvulus 0.0075 0.0238 0.0327
Onchocerca volvulus 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Echinococcus multilocularis glycine receptor subunit beta 0.0075 0.0238 0.0327
Echinococcus granulosus glycine receptor subunit beta 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0075 0.0238 0.0327
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0075 0.0238 0.0238
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0075 0.0238 0.0327
Echinococcus granulosus nAChR subunit 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0102 0.0947 0.0947
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0075 0.0238 0.0238
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0075 0.0238 0.044
Brugia malayi Cation transporter family protein 0.0075 0.0238 0.044
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0336 0.7121 0.9706
Loa Loa (eye worm) hypothetical protein 0.0342 0.7273 0.7273
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Schistosoma mansoni tyrosine kinase 0.0117 0.1329 0.1828
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0342 0.7273 1
Brugia malayi Variant SH3 domain containing protein 0.0102 0.0947 0.1751
Onchocerca volvulus 0.0342 0.7273 1
Mycobacterium ulcerans hypothetical protein 0.0202 0.3577 0.5
Brugia malayi Cation transporter family protein 0.0075 0.0238 0.044
Brugia malayi Variant SH3 domain containing protein 0.0102 0.0947 0.1751
Echinococcus multilocularis tyrosine protein kinase Abl 0.0117 0.1329 0.1828
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0238 0.044
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0271 0.5406 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0147 0.2135 0.2935
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0102 0.0947 0.0947
Echinococcus granulosus tyrosine protein kinase Src42A 0.0082 0.0423 0.0581
Brugia malayi SRC-1 0.0147 0.2135 0.3948
Loa Loa (eye worm) hypothetical protein 0.0237 0.4491 0.4491
Onchocerca volvulus 0.0075 0.0238 0.0327
Onchocerca volvulus 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0196 0.3425 0.3425
Onchocerca volvulus Putative nachr subunit 0.0075 0.0238 0.0327
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0075 0.0238 0.0327
Echinococcus granulosus tyrosine kinase 0.0097 0.0805 0.1107
Loa Loa (eye worm) LGC-31 protein 0.0075 0.0238 0.0238
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0147 0.2135 0.2935
Echinococcus multilocularis nAChR subunit 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0075 0.0238 0.044
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0075 0.0238 0.044
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0075 0.0238 0.0327
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0336 0.7121 0.7121
Echinococcus multilocularis glycine receptor subunit beta 0.0075 0.0238 0.0327
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0075 0.0238 0.0327
Loa Loa (eye worm) ACC-1 protein 0.0075 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0075 0.0238 0.0327
Brugia malayi excitatory GABA receptor EXP-1A 0.0075 0.0238 0.044
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0238 0.044
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0075 0.0238 0.0327
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0117 0.1329 0.1828
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0102 0.0947 0.1302
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0075 0.0238 0.0327
Echinococcus granulosus tyrosine protein kinase Lyn 0.0147 0.2135 0.2935
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0075 0.0238 0.0327
Onchocerca volvulus 0.0075 0.0238 0.0327
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0147 0.2135 0.2935
Schistosoma mansoni adapter molecule crk 0.0102 0.0947 0.1302
Loa Loa (eye worm) TK protein kinase 0.0097 0.0805 0.0805
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0075 0.0238 0.044
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0147 0.2135 0.2935
Giardia lamblia Hypothetical protein 0.0202 0.3577 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0075 0.0238 0.0327
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Loa Loa (eye worm) hypothetical protein 0.0271 0.5406 0.5406
Schistosoma mansoni growth factor receptor-bound protein 0.0102 0.0947 0.1302
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0075 0.0238 0.0238
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0342 0.7273 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0075 0.0238 0.044
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0336 0.7121 0.9706
Echinococcus multilocularis tyrosine protein kinase Blk 0.0097 0.0805 0.1107
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0075 0.0238 0.044
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238
Loa Loa (eye worm) ACC-1 protein 0.0075 0.0238 0.0238
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0075 0.0238 0.0327
Schistosoma mansoni nck2/grb4 0.0102 0.0947 0.1302
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0102 0.0947 0.0947
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Echinococcus granulosus NCK adaptor protein 0.0102 0.0947 0.1302
Echinococcus granulosus tyrosine protein kinase Src64B 0.0147 0.2135 0.2935
Schistosoma mansoni nAChR subunit 0.0075 0.0238 0.0327
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0202 0.3577 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0075 0.0238 0.044
Echinococcus multilocularis NCK adaptor protein 0.0102 0.0947 0.1302
Echinococcus granulosus glycine receptor subunit beta 0.0075 0.0238 0.0327
Schistosoma mansoni tyrosine kinase 0.0147 0.2135 0.2935
Echinococcus granulosus growth factor receptor bound protein 2 0.0102 0.0947 0.1302
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0238 0.044
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0238 0.044
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0117 0.1329 0.1828
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0075 0.0238 0.0327
Schistosoma mansoni tyrosine kinase 0.0147 0.2135 0.2935
Loa Loa (eye worm) hypothetical protein 0.0075 0.0238 0.0238

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) = 0.1 Efficacy at gamma-aminobutyric acid A receptor, alpha 1-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Efficacy (binding) = 0.32 Efficacy at Gamma-aminobutyric acid A receptor, alpha 3-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Efficacy (binding) = 0.1 Efficacy at gamma-aminobutyric acid A receptor, alpha 1-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Efficacy (binding) = 0.32 Efficacy at Gamma-aminobutyric acid A receptor, alpha 3-ion channel relative to chlorodiazepoxide. ChEMBL. 15026049
Ki (binding) = 0.3 nM Displacement of [3H]-Ro-15-1788 from human GABA-A receptor alpha2 subunit expressed in L(tk) cells ChEMBL. 15026049
Ki (binding) = 0.3 nM Displacement of [3H]-Ro-15-1788 from human GABA-A receptor alpha2 subunit expressed in L(tk) cells ChEMBL. 15026049
Ki (binding) = 0.4 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) = 0.4 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) = 0.7 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) = 0.7 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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